Pivekimab sunirine
                    3D
 Structure written by MMmdl.
148157  0  0  1  0            999 V2000
   -2.0109   10.3494    1.7895 S   0  0  0  0  0  0
   -2.3291    9.5414    0.3725 O   0  0  0  0  0  0
   -1.2352    9.4541    2.6549 O   0  0  0  0  0  0
   -1.5027   11.6803    1.4423 O   0  0  0  0  0  0
   -8.0500   10.2882    1.1176 O   0  0  0  0  0  0
   -4.7809    4.9470    0.2232 O   0  0  0  0  0  0
   -6.9062    5.8670   -1.0718 O   0  0  0  0  0  0
   -8.1314   -5.1714   -5.3491 O   0  0  0  0  0  0
   -5.2327   -0.6269   -2.0353 O   0  0  0  0  0  0
   -4.6490   -1.6056   -4.4309 O   0  0  0  0  0  0
   -0.6256   -1.1534   -1.3776 O   0  0  0  0  0  0
    2.3478    1.3092    1.6345 O   0  0  0  0  0  0
    3.8687   -2.4910    2.8383 O   0  0  0  0  0  0
   10.7891   -3.4021    4.7598 O   0  0  0  0  0  0
   14.1228   -8.5362    5.5690 O   0  0  0  0  0  0
   14.8105   -4.0260    5.8822 O   0  0  0  0  0  0
   -6.0820   11.1479    1.8917 N   0  0  0  0  0  0
   -4.2613    9.1057    2.6947 N   0  0  0  0  0  0
  -10.0373   -4.4718   -4.3050 N   0  0  0  0  0  0
   -9.3946   -3.1368   -1.8167 N   0  0  0  0  0  0
   -0.5921    0.6323    0.0628 N   0  0  0  0  0  0
    1.6760   -0.8234    1.1944 N   0  0  0  0  0  0
    3.6599   -0.4610    3.8216 N   0  0  0  0  0  0
   10.4232   -5.5844    5.2590 N   0  0  0  0  0  0
   14.1638   -6.2247    5.5741 N   0  0  0  0  0  0
   -4.6785   11.3047    1.4903 C   0  0  2  0  0  0
   -3.7969   10.4756    2.4548 C   0  0  2  0  0  0
   -4.4545   12.8268    1.5388 C   0  0  0  0  0  0
   -5.6147   13.3396    2.3373 C   0  0  0  0  0  0
   -6.5711   12.3372    2.4576 C   0  0  0  0  0  0
   -6.8409   10.1691    1.3397 C   0  0  0  0  0  0
   -4.9746    8.3605    1.7347 C   0  0  0  0  0  0
   -6.1336    8.8397    1.0625 C   0  0  0  0  0  0
   -5.8719   14.6173    2.8373 C   0  0  0  0  0  0
   -7.7466   12.5670    3.1828 C   0  0  0  0  0  0
  -10.7918   -3.2781   -3.9178 C   0  0  1  0  0  0
  -12.1947   -3.5084   -4.4925 C   0  0  0  0  0  0
   -7.0607   14.8626    3.5275 C   0  0  0  0  0  0
   -7.9917   13.8372    3.7078 C   0  0  0  0  0  0
   -4.5539    7.0558    1.4630 C   0  0  0  0  0  0
   -6.7751    8.0093    0.1275 C   0  0  0  0  0  0
  -10.7410   -3.1672   -2.3857 C   0  0  0  0  0  0
  -12.2157   -4.9797   -4.7855 C   0  0  0  0  0  0
  -10.9175   -5.4823   -4.7316 C   0  0  0  0  0  0
   -5.1924    6.2330    0.5256 C   0  0  0  0  0  0
   -6.3111    6.7173   -0.1554 C   0  0  0  0  0  0
   -8.7107   -4.3978   -4.5802 C   0  0  0  0  0  0
   -7.9145   -3.3277   -3.8263 C   0  0  0  0  0  0
   -8.2400   -2.7893   -2.5481 C   0  0  0  0  0  0
  -13.2710   -5.8056   -5.1761 C   0  0  0  0  0  0
  -10.6814   -6.8458   -4.9456 C   0  0  0  0  0  0
  -13.0322   -7.1574   -5.4316 C   0  0  0  0  0  0
  -11.7424   -7.6783   -5.3063 C   0  0  0  0  0  0
   -6.7175   -2.9353   -4.4502 C   0  0  0  0  0  0
   -7.3289   -1.9063   -1.9618 C   0  0  0  0  0  0
   -6.1411   -1.5105   -2.5913 C   0  0  0  0  0  0
   -5.8337   -2.0270   -3.8513 C   0  0  0  0  0  0
   -3.6598    4.3779    0.8989 C   0  0  0  0  0  0
   -8.0541    6.2998   -1.7939 C   0  0  0  0  0  0
   -3.4406    2.9394    0.4454 C   0  0  0  0  0  0
   -5.4876   -0.0595   -0.7524 C   0  0  0  0  0  0
   -4.3121    0.8147   -0.3448 C   0  0  0  0  0  0
   -4.5188    2.1360    0.0583 C   0  0  0  0  0  0
   -2.1491    2.4032    0.4364 C   0  0  0  0  0  0
   -1.9230    1.0862    0.0252 C   0  0  0  0  0  0
   -3.0164    0.2916   -0.3559 C   0  0  0  0  0  0
   -4.2803   -2.0920   -5.7168 C   0  0  0  0  0  0
   -0.0384   -0.4245   -0.5752 C   0  0  0  0  0  0
    1.4503   -0.6976   -0.2482 C   0  0  2  0  0  0
    2.0130   -1.9625   -0.9274 C   0  0  0  0  0  0
    2.2570   -0.2140    3.4868 C   0  0  2  0  0  0
    2.0941    0.1624    2.0048 C   0  0  0  0  0  0
    6.5245   -2.9532    3.7465 C   0  0  0  0  0  0
    5.8283   -1.5846    3.9238 C   0  0  0  0  0  0
    7.9649   -2.9617    4.2890 C   0  0  0  0  0  0
    1.7100    0.8842    4.4145 C   0  0  0  0  0  0
    4.3593   -1.5552    3.4726 C   0  0  0  0  0  0
    8.6625   -4.3281    4.1101 C   0  0  0  0  0  0
   10.0597   -4.3954    4.7458 C   0  0  0  0  0  0
   11.7031   -5.8628    5.9066 C   0  0  0  0  0  0
   12.8749   -5.9810    4.9112 C   0  0  0  0  0  0
   14.6505   -7.4542    5.8278 C   0  0  0  0  0  0
   14.9879   -5.2403    5.9811 C   0  0  0  0  0  0
   15.9103   -7.2299    6.4649 C   0  0  0  0  0  0
   16.1117   -5.9117    6.5552 C   0  0  0  0  0  0
   -4.5096   10.9488    0.4720 H   0  0  0  0  0  0
   -3.7352   10.9745    3.4226 H   0  0  0  0  0  0
   -3.4850   13.1111    1.9449 H   0  0  0  0  0  0
   -4.5071   13.2340    0.5282 H   0  0  0  0  0  0
   -3.5679    8.5594    3.1864 H   0  0  0  0  0  0
   -5.1576   15.4172    2.7083 H   0  0  0  0  0  0
   -8.4730   11.7827    3.3373 H   0  0  0  0  0  0
  -10.3762   -2.3608   -4.3401 H   0  0  0  0  0  0
  -12.9846   -3.1558   -3.8281 H   0  0  0  0  0  0
  -12.3010   -2.9547   -5.4264 H   0  0  0  0  0  0
   -7.2581   15.8460    3.9280 H   0  0  0  0  0  0
   -8.9039   14.0272    4.2542 H   0  0  0  0  0  0
   -3.6862    6.6915    1.9927 H   0  0  0  0  0  0
   -7.6543    8.3689   -0.3868 H   0  0  0  0  0  0
  -11.2690   -4.0081   -1.9338 H   0  0  0  0  0  0
  -11.2676   -2.2679   -2.0652 H   0  0  0  0  0  0
   -2.7484   10.1355   -0.2788 H   0  0  0  0  0  0
   -9.3912   -2.7966   -0.8657 H   0  0  0  0  0  0
  -14.2737   -5.4154   -5.2712 H   0  0  0  0  0  0
   -9.6923   -7.2676   -4.8444 H   0  0  0  0  0  0
  -13.8483   -7.8033   -5.7205 H   0  0  0  0  0  0
  -11.5649   -8.7279   -5.4889 H   0  0  0  0  0  0
   -6.4649   -3.3426   -5.4181 H   0  0  0  0  0  0
   -7.5720   -1.5155   -0.9850 H   0  0  0  0  0  0
   -2.7668    4.9694    0.6864 H   0  0  0  0  0  0
   -3.8208    4.3741    1.9784 H   0  0  0  0  0  0
   -8.3745    5.5058   -2.4684 H   0  0  0  0  0  0
   -8.8880    6.5205   -1.1257 H   0  0  0  0  0  0
   -7.8370    7.1798   -2.4013 H   0  0  0  0  0  0
   -6.4070    0.5290   -0.7819 H   0  0  0  0  0  0
   -5.6112   -0.8388    0.0018 H   0  0  0  0  0  0
   -5.5220    2.5377    0.0742 H   0  0  0  0  0  0
   -1.3164    3.0198    0.7461 H   0  0  0  0  0  0
   -2.8867   -0.7399   -0.6452 H   0  0  0  0  0  0
   -3.3290   -1.6475   -6.0095 H   0  0  0  0  0  0
   -4.1506   -3.1752   -5.7130 H   0  0  0  0  0  0
   -5.0175   -1.8198   -6.4736 H   0  0  0  0  0  0
    0.0297    1.1902    0.6302 H   0  0  0  0  0  0
    2.0196    0.1474   -0.6404 H   0  0  0  0  0  0
    1.5008   -1.7382    1.5850 H   0  0  0  0  0  0
    1.9174   -1.9072   -2.0124 H   0  0  0  0  0  0
    3.0727   -2.0872   -0.7021 H   0  0  0  0  0  0
    1.4959   -2.8622   -0.5913 H   0  0  0  0  0  0
    1.6862   -1.1244    3.6824 H   0  0  0  0  0  0
    5.9501   -3.7276    4.2585 H   0  0  0  0  0  0
    6.5400   -3.2240    2.6891 H   0  0  0  0  0  0
    8.5404   -2.1846    3.7825 H   0  0  0  0  0  0
    7.9459   -2.6944    5.3474 H   0  0  0  0  0  0
    5.8708   -1.2940    4.9751 H   0  0  0  0  0  0
    6.3711   -0.8290    3.3539 H   0  0  0  0  0  0
    4.1211    0.2731    4.3392 H   0  0  0  0  0  0
    0.6679    1.1112    4.1856 H   0  0  0  0  0  0
    1.7524    0.5701    5.4578 H   0  0  0  0  0  0
    2.2798    1.8103    4.3264 H   0  0  0  0  0  0
    8.0352   -5.1152    4.5327 H   0  0  0  0  0  0
    8.7696   -4.5490    3.0473 H   0  0  0  0  0  0
   11.9140   -5.0951    6.6543 H   0  0  0  0  0  0
   11.6016   -6.7955    6.4627 H   0  0  0  0  0  0
    9.7707   -6.3532    5.2076 H   0  0  0  0  0  0
   12.9485   -5.0694    4.3152 H   0  0  0  0  0  0
   12.6753   -6.7939    4.2108 H   0  0  0  0  0  0
   16.5791   -8.0046    6.8103 H   0  0  0  0  0  0
   16.9734   -5.4237    6.9868 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  2  0  0  0
  1  4  2  0  0  0
  1 27  1  0  0  0
  2102  1  0  0  0
  5 31  2  0  0  0
  6 45  1  0  0  0
  6 58  1  0  0  0
  7 46  1  0  0  0
  7 59  1  0  0  0
  8 47  2  0  0  0
  9 56  1  0  0  0
  9 61  1  0  0  0
 10 57  1  0  0  0
 10 67  1  0  0  0
 11 68  2  0  0  0
 12 72  2  0  0  0
 13 77  2  0  0  0
 14 79  2  0  0  0
 15 82  2  0  0  0
 16 83  2  0  0  0
 17 26  1  0  0  0
 17 30  1  0  0  0
 17 31  1  0  0  0
 18 27  1  0  0  0
 18 32  1  0  0  0
 18 90  1  0  0  0
 19 36  1  0  0  0
 19 44  1  0  0  0
 19 47  1  0  0  0
 20 42  1  0  0  0
 20 49  1  0  0  0
 20103  1  0  0  0
 21 65  1  0  0  0
 21 68  1  0  0  0
 21123  1  0  0  0
 22 69  1  0  0  0
 22 72  1  0  0  0
 22125  1  0  0  0
 23 71  1  0  0  0
 23 77  1  0  0  0
 23136  1  0  0  0
 24 79  1  0  0  0
 24 80  1  0  0  0
 24144  1  0  0  0
 25 81  1  0  0  0
 25 82  1  0  0  0
 25 83  1  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 26 86  1  0  0  0
 27 87  1  0  0  0
 28 29  1  0  0  0
 28 88  1  0  0  0
 28 89  1  0  0  0
 29 30  1  0  0  0
 29 34  2  0  0  0
 30 35  2  0  0  0
 31 33  1  0  0  0
 32 33  1  0  0  0
 32 40  2  0  0  0
 33 41  2  0  0  0
 34 38  1  0  0  0
 34 91  1  0  0  0
 35 39  1  0  0  0
 35 92  1  0  0  0
 36 37  1  0  0  0
 36 42  1  0  0  0
 36 93  1  0  0  0
 37 43  1  0  0  0
 37 94  1  0  0  0
 37 95  1  0  0  0
 38 39  2  0  0  0
 38 96  1  0  0  0
 39 97  1  0  0  0
 40 45  1  0  0  0
 40 98  1  0  0  0
 41 46  1  0  0  0
 41 99  1  0  0  0
 42100  1  0  0  0
 42101  1  0  0  0
 43 44  1  0  0  0
 43 50  2  0  0  0
 44 51  2  0  0  0
 45 46  2  0  0  0
 47 48  1  0  0  0
 48 49  1  0  0  0
 48 54  2  0  0  0
 49 55  2  0  0  0
 50 52  1  0  0  0
 50104  1  0  0  0
 51 53  1  0  0  0
 51105  1  0  0  0
 52 53  2  0  0  0
 52106  1  0  0  0
 53107  1  0  0  0
 54 57  1  0  0  0
 54108  1  0  0  0
 55 56  1  0  0  0
 55109  1  0  0  0
 56 57  2  0  0  0
 58 60  1  0  0  0
 58110  1  0  0  0
 58111  1  0  0  0
 59112  1  0  0  0
 59113  1  0  0  0
 59114  1  0  0  0
 60 63  1  0  0  0
 60 64  2  0  0  0
 61 62  1  0  0  0
 61115  1  0  0  0
 61116  1  0  0  0
 62 63  2  0  0  0
 62 66  1  0  0  0
 63117  1  0  0  0
 64 65  1  0  0  0
 64118  1  0  0  0
 65 66  2  0  0  0
 66119  1  0  0  0
 67120  1  0  0  0
 67121  1  0  0  0
 67122  1  0  0  0
 68 69  1  0  0  0
 69 70  1  0  0  0
 69124  1  0  0  0
 70126  1  0  0  0
 70127  1  0  0  0
 70128  1  0  0  0
 71 72  1  0  0  0
 71 76  1  0  0  0
 71129  1  0  0  0
 73 74  1  0  0  0
 73 75  1  0  0  0
 73130  1  0  0  0
 73131  1  0  0  0
 74 77  1  0  0  0
 74134  1  0  0  0
 74135  1  0  0  0
 75 78  1  0  0  0
 75132  1  0  0  0
 75133  1  0  0  0
 76137  1  0  0  0
 76138  1  0  0  0
 76139  1  0  0  0
 78 79  1  0  0  0
 78140  1  0  0  0
 78141  1  0  0  0
 80 81  1  0  0  0
 80142  1  0  0  0
 80143  1  0  0  0
 81145  1  0  0  0
 81146  1  0  0  0
 82 84  1  0  0  0
 83 85  1  0  0  0
 84 85  2  0  0  0
 84147  1  0  0  0
 85148  1  0  0  0
M  END
> <s_m_entry_id>
15

> <s_m_entry_name>
Pivekimab_sunirine.1

> <i_f3d_flags>
0

> <chiral flag>
1

> <version>
0

> <s_m_Source_Path>
D:\Project\ADC\ADC

> <s_m_Source_File>
Pivekimab_sunirine.sdf

> <i_m_Source_File_Index>
1

> <PUBCHEM_COMPOUND_CID>
163184692

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2590

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//ABAAAAAAAAAAAAAAAAAAWLEAAAwYMGDBYsAAFixVAAAHgQQCAAADCzl2AayxoPABIKIAiVSUHDKCAAlIgAIiIGO7MgNZjrE9buWOarm1jnK6ce6/PvOIEADQgACQABAgAaEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(12S,12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxo-hexanoyl]amino]propanoyl]amino]propanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(12S,12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[6-[2-(2,5-dioxo-1-pyrrolyl)ethylamino]-1,6-dioxohexyl]amino]-1-oxopropyl]amino]-1-oxopropyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(12<I>S</I>,12<I>a</I><I>S</I>)-9-[[3-[[(12<I>a</I><I>S</I>)-8-methoxy-6-oxo-11,12,12<I>a</I>,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12<I>a</I>,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
(12S,12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(12S,12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxidanylidene-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[6-[2-[2,5-bis(oxidanylidene)pyrrol-1-yl]ethylamino]-6-oxidanylidene-hexanoyl]amino]propanoyl]amino]propanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxidanylidene-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(12S,12aS)-9-[3-[[(12aS)-6-keto-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[6-keto-6-(2-maleimidoethylamino)hexanoyl]amino]propanoyl]amino]propanoyl]amino]benzyl]oxy-6-keto-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C60H63N9O15S/c1-33(63-53(71)16-10-9-15-52(70)61-19-20-67-54(72)17-18-55(67)73)56(74)64-34(2)57(75)65-39-22-35(31-83-50-28-43-41(26-48(50)81-3)59(76)68-40(30-62-43)24-37-11-5-7-13-45(37)68)21-36(23-39)32-84-51-29-44-42(27-49(51)82-4)60(77)69-46-14-8-6-12-38(46)25-47(69)58(66-44)85(78,79)80/h5-8,11-14,17-18,21-23,26-29,33-34,40,47,58,62,66H,9-10,15-16,19-20,24-25,30-32H2,1-4H3,(H,61,70)(H,63,71)(H,64,74)(H,65,75)(H,78,79,80)/t33-,34-,40-,47-,58-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ULMLCLUWGHVNGG-ZVGXFVMESA-N

> <PUBCHEM_EXACT_MASS>
1181.41643351

> <PUBCHEM_MOLECULAR_FORMULA>
C60H63N9O15S

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NC(C)C(=O)NC1=CC(=CC(=C1)COC2=C(C=C3C(=C2)NC(C4CC5=CC=CC=C5N4C3=O)S(=O)(=O)O)OC)COC6=C(C=C7C(=C6)NCC8CC9=CC=CC=C9N8C7=O)OC)NC(=O)CCCCC(=O)NCCN1C(=O)C=CC1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C(=O)N[C@@H](C)C(=O)NC1=CC(=CC(=C1)COC2=C(C=C3C(=C2)N[C@H]([C@@H]4CC5=CC=CC=C5N4C3=O)S(=O)(=O)O)OC)COC6=C(C=C7C(=C6)NC[C@@H]8CC9=CC=CC=C9N8C7=O)OC)NC(=O)CCCCC(=O)NCCN1C(=O)C=CC1=O

> <PUBCHEM_CACTVS_TPSA>
318

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1181.41643351

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
85

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
27  1  6
69  22  6
71  23  5
26  86  6
29  30  8
29  34  8
30  35  8
32  33  8
32  40  8
33  41  8
34  38  8
35  39  8
36  93  5
38  39  8
40  45  8
41  46  8
43  44  8
43  50  8
44  51  8
45  46  8
48  49  8
48  54  8
49  55  8
50  52  8
51  53  8
52  53  8
54  57  8
55  56  8
56  57  8
60  63  8
60  64  8
62  63  8
62  66  8
64  65  8
65  66  8

> <i_lp_mmshare_version>
61128

> <r_lp_tautomer_probability>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
98.465834

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
Pivekimab sunirine-1

> <s_m_job_name>
ligprep_2

> <PUBCHEM_MOLECULAR_WEIGHT>
1182.3

> <PUBCHEM_XLOGP3_AA>
3.4

$$$$
