60838
  -OEChem-08092309053D

 81 87  0     1  0  0  0  0  0999 V2000
    3.3607    1.4076    0.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1779   -1.0186    0.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4578    1.5103   -1.4979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5350    2.0645    0.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7444   -3.4734   -0.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9295    0.9674    0.8629 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1002   -0.5138   -0.1022 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4200    1.5562   -0.2520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3488   -1.6440    0.0496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1883    1.2165    0.3566 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1394    0.5891   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1724    0.4460    1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3664    0.6111   -1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0314   -0.3858   -1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8212   -0.5655    1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1016    1.5357    1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2929    1.6977   -1.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0127   -1.5582   -1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7956   -1.7440    1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7695   -1.6951    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322    1.4934   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798   -0.2713    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0873   -1.2088    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494   -2.3433    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5596    0.0170   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7345    0.9513   -0.1429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7563    0.0069    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7497   -1.3115   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171   -1.2025    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2188    0.5662    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5795   -2.2587   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0654    0.0371    0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9333    1.4701   -1.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1146   -1.8852   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441    1.2291    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0291    0.3104    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161   -2.5036    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9683    1.3426    0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317    0.1094    0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768    2.4446    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    2.5096    0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0986    2.4357   -1.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136   -2.9424   -1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6691    1.5474    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6721    0.5552    2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6872   -0.5387    1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8933   -0.3632   -1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0071    0.8374   -2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5183   -0.4257   -2.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5855    0.5607   -1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3623    0.3708    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1510   -0.7440    2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3961    1.3798    1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5552    2.5239    1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523    2.6918   -1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7114    1.6565   -2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4674   -2.4882   -1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7248   -1.4173   -2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2350   -2.6871    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3536   -1.7348    2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3880   -2.5992    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4474   -0.8416    0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9097   -2.9207   -0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0571   -2.9998    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0806    1.6405    0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0337    2.0044   -1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1019    0.6455   -2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3027   -2.1306   -1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2165   -2.8063    0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6166   -3.2862    0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901   -2.4869    1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -0.7736    0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423    3.3748    0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998    3.4779    0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0611    1.9347   -1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0160    3.2520   -0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1276    2.8914   -2.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3531    1.7233    1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882   -2.2179   -1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9280   -3.9079   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4626   -3.0517   -1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 38  1  0  0  0  0
  2 34  1  0  0  0  0
  2 36  1  0  0  0  0
  3 21  2  0  0  0  0
  4 26  1  0  0  0  0
  4 78  1  0  0  0  0
  5 31  2  0  0  0  0
  6 36  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 24  1  0  0  0  0
  9 31  1  0  0  0  0
 10 27  2  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 44  1  0  0  0  0
 12 16  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 17  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 18  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 19  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 20  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 20  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 22 27  1  0  0  0  0
 22 30  2  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 23 29  2  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 25 30  1  0  0  0  0
 26 33  1  0  0  0  0
 26 36  1  0  0  0  0
 28 31  1  0  0  0  0
 28 34  1  0  0  0  0
 29 32  1  0  0  0  0
 29 37  1  0  0  0  0
 30 65  1  0  0  0  0
 32 35  2  0  0  0  0
 32 39  1  0  0  0  0
 33 42  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 35 40  1  0  0  0  0
 37 43  1  0  0  0  0
 37 70  1  0  0  0  0
 37 71  1  0  0  0  0
 38 39  2  0  0  0  0
 38 41  1  0  0  0  0
 39 72  1  0  0  0  0
 40 41  2  0  0  0  0
 40 73  1  0  0  0  0
 41 74  1  0  0  0  0
 42 75  1  0  0  0  0
 42 76  1  0  0  0  0
 42 77  1  0  0  0  0
 43 79  1  0  0  0  0
 43 80  1  0  0  0  0
 43 81  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60838

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
8
18
14
20
12
17
25
11
10
7
19
5
28
13
29
6
27
2
16
9
26
21
22
4
23
15
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.23
10 -0.62
11 0.27
14 0.27
15 0.27
16 0.3
17 0.3
2 -0.43
21 0.78
22 0.08
23 -0.14
24 0.44
25 -0.14
26 0.48
27 0.34
28 -0.12
29 -0.14
3 -0.57
30 -0.15
31 0.62
34 0.42
35 0.31
36 0.66
37 0.14
38 0.08
39 -0.15
4 -0.68
40 -0.15
41 -0.15
5 -0.57
6 -0.57
65 0.15
7 -0.81
72 0.15
73 0.15
74 0.15
78 0.4
8 -0.66
9 -0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 42 hydrophobe
1 43 hydrophobe
1 5 acceptor
1 6 acceptor
1 7 cation
5 9 22 23 24 27 rings
6 10 23 27 29 32 35 rings
6 2 25 26 28 34 36 rings
6 32 35 38 39 40 41 rings
6 7 14 15 18 19 20 rings
6 8 11 12 13 16 17 rings
6 9 22 25 28 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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_CONFORMER_ID>
0000EDA600000001

> <PUBCHEM_MMFF94_ENERGY>
109.9357

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.451

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 9079122146136743308
10055352 69 11241974797697248118
10162869 55 13542459882923515568
106641 1 10735877270649665876
10674148 151 18334008432453453384
10917259 69 18271530784729426577
10930396 42 14045741513242423010
11115154 58 17386008391042978380
11135926 11 18411410727282136695
11146346 178 18189330183425036582
11408170 108 16917078720425522358
11410812 94 14836129811220592993
11421887 21 18200873965149587241
12089408 11 18334295400920045380
12120059 9 17060338539551646334
12202916 173 17846785117929019870
12539747 91 16773797000328090256
12741549 16 16702302343643733128
12758862 56 18340481257532673992
13740195 50 10015862081216311900
13811026 1 18201725063155124190
13947934 56 18410008832967270040
14279260 333 18202846535493905813
14294032 229 18187926128082406357
15065858 18 18202559601597944304
15230672 131 18336260223382090291
15247644 1 17489590061153563998
15289351 153 18202560661742749297
15320295 40 17489871544698563896
15347591 1 9870377988078421832
15392192 104 9871752386799818604
15444296 9 18187364315771962396
15510794 2 18060137661365488496
15890870 6 18410295809865691182
20105231 36 18263370342978137307
212700 22 18131634461845734366
21792961 116 18412545410254687641
232437 2 18409449189547088928
23569917 315 18266742574926027355
2835820 33 10087633814762621933
3092352 35 17167861984876075003
3383291 50 18131356332553789710
4173938 188 13110956535522390268
4461854 278 11602824580244838017
57303763 176 18058737892394724473
6081469 158 18411138035561226844
6126387 218 15985108500878153489
99344 41 18411702093141573670
9937071 3 17775287154241059158

> <PUBCHEM_SHAPE_MULTIPOLES>
829.78
42.74
3.01
1.21
57.84
1.05
0.33
7.66
5.62
-2.49
0.29
1.5
-0.36
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
1828.992

> <PUBCHEM_SHAPE_VOLUME>
443.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
