444036
  -OEChem-08092309063D

 65 68  0     1  0  0  0  0  0999 V2000
    3.8475    1.8240   -0.4353 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7514   -0.1851   -1.1343 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3163   -2.4558    1.5275 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7211    3.6098   -0.6495 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939   -0.7630   -0.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9311    2.7513    0.7621 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702    0.1591    1.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -1.4342   -0.6684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4872   -0.2207   -2.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565    0.4089    0.7372 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1813   -0.7844    0.8335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2645   -0.3771    1.1610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7969    0.5685    0.0305 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4749   -0.3708    0.4462 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9005   -1.7662    1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.3309   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054   -1.5860    1.4213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8249    1.7563   -0.2458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3201    0.9403    0.2264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1507   -1.6267    1.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811    1.2062    2.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6207   -1.2815    1.4915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0976   -0.3742    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317   -2.8722    0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202    0.4378    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5964    1.8144    1.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8207    1.7364   -0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1098   -0.7387   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8262    1.3756   -1.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023   -1.5048   -1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5515    0.1137   -1.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -2.4281   -2.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4256    2.5151    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383   -1.7790   -3.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462   -1.2791   -0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876    0.1488    2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161   -1.5208    2.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5554   -2.7929    1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    0.8275   -1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369    2.2534   -0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033   -1.3556    2.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947    2.2250   -1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8228   -2.2341    2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0429   -2.2720    0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7642    0.6303    2.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756    2.1154    1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148    1.5223    2.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7765   -0.8014    2.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614   -3.2545   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1208   -2.8583    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273   -3.6593    1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6669    1.8220    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689    1.4588    2.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3172    2.8623    1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395    2.6898   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385    3.4929    0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6359   -1.6782   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1388    2.0004   -2.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9809   -3.3337   -2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3274   -2.7446   -2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2322    1.7893   -0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3769    2.8267    1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6865   -1.4750   -3.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4112   -2.4758   -4.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0210   -0.8839   -3.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 33  1  0  0  0  0
  2 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4 33  1  0  0  0  0
  5 14  1  0  0  0  0
  5 30  1  0  0  0  0
  6 18  1  0  0  0  0
  6 56  1  0  0  0  0
  7 25  2  0  0  0  0
  8 30  2  0  0  0  0
  9 31  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 12 36  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 24  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 23  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 23 28  2  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 29  2  0  0  0  0
 27 55  1  0  0  0  0
 28 31  1  0  0  0  0
 28 57  1  0  0  0  0
 29 31  1  0  0  0  0
 29 58  1  0  0  0  0
 30 32  1  0  0  0  0
 32 34  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
 34 63  1  0  0  0  0
 34 64  1  0  0  0  0
 34 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
444036

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.37
13 0.34
14 0.34
18 0.28
19 0.28
2 -0.34
22 0.48
23 -0.28
25 0.65
27 -0.29
28 -0.14
29 -0.14
3 -0.34
30 0.66
31 0.54
32 0.06
33 0.57
4 -0.34
5 -0.43
55 0.15
56 0.4
57 0.15
58 0.15
6 -0.68
7 -0.57
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 34 hydrophobe
1 6 acceptor
1 6 donor
1 8 acceptor
1 9 acceptor
5 10 11 14 15 17 rings
6 10 11 12 13 16 18 rings
6 12 13 19 20 22 23 rings
6 19 23 27 28 29 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
0006C68400000001

> <PUBCHEM_MMFF94_ENERGY>
131.6002

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.769

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 18123763208199728180
10498660 4 18040154006922439825
12553582 1 18187937114465428217
13150687 139 18059299885567399364
13224815 77 18334295348894875161
13533116 47 16128363862207967647
13782708 43 17487900004328413830
13911987 19 17772483528128467768
15082195 135 17749119897890213302
15361156 5 17986972764085972796
18608769 82 17822570621096256979
20511986 3 16878204442594625307
20645477 70 18059573559949466198
20775530 9 16482780285671052934
22182313 1 18188506768514437674
22393880 68 18113623369395374947
23559900 14 18261668156668997066
23569914 152 17333072136876126407
239999 70 18413106135325274766
34797466 226 18411136939906372221
4093350 32 18131353003373308253
460360 51 17458070347891277377
46194498 28 18272655615183351860
5104073 3 17749107785734578113
5895379 119 15575548030092018078
633830 44 18270409273887990585

> <PUBCHEM_SHAPE_MULTIPOLES>
652.39
12.76
3.02
2.39
5.33
0.8
1.6
1.71
6.06
-3.62
0.14
-0.52
-1.43
1.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
1399.005

> <PUBCHEM_SHAPE_VOLUME>
364.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
