9881821
  -OEChem-10091916383D

 38 38  0     0  0  0  0  0  0999 V2000
    2.7831   -0.8324    0.2452 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638    2.0228    0.0062 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4394    0.3847   -1.5300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7530    0.4635    0.7528 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461    0.2138   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2697   -0.4940   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815    2.7812    1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517    2.6862   -1.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    2.2462    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4712   -1.9024   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922   -2.2245    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0042    0.1460   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6126   -2.9072   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120   -3.5612    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0595    1.0790    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0998    0.0104    0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9878   -0.1122   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395    2.2442    2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800    3.8225    1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1898    2.7782    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706    2.6097   -1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6236    3.7421   -1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8428    2.1417   -2.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2785    1.7788   -0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9373    3.3118    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0073    1.8364    1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818   -2.5715   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351   -3.8643   -0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896   -3.0840    0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283   -4.1862    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521   -4.0657   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322   -3.5147    0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740    0.2360    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856    1.6729    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077    1.7531   -0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1417   -0.6982    1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7252   -0.9071   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9948    0.5708   -1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 12  2  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9881821

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
24
32
22
14
19
30
20
26
8
21
18
31
15
28
10
4
29
23
2
27
6
12
17
13
9
7
5
3
11
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.08
10 -0.18
11 -0.14
12 0.72
13 0.18
14 0.18
15 0.44
16 -0.29
17 -0.3
2 0.52
3 -0.57
33 0.37
36 0.15
37 0.15
38 0.15
4 -0.73
5 -0.23
6 -0.09
7 -0.08
8 -0.08
9 -0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 17 hydrophobe
1 3 acceptor
1 4 donor
5 1 5 6 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0096C8DD00000001

> <PUBCHEM_MMFF94_ENERGY>
22.2524

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18411982459815670666
10980938 120 18411142441316639345
1100329 8 18412542137357843250
11578080 2 13847660048022926356
11680986 33 18336275616607935842
13140716 1 18338507638809197810
14251717 144 18411418401945342211
16945 1 18338505353633186950
17134986 127 18045233875181453772
20559304 39 18272653424291334873
20645477 70 18334572426484515811
20671657 1 18413395349199861550
21041028 32 18054508010905974776
21524375 3 18128542741551841357
2255824 54 18409738360683200863
2334 1 18193546990694972706
23419403 2 17897148135947922652
23558518 356 17542499883267879112
23559900 14 18334295375160583385
2748010 2 17691102857138898158
3060560 45 18408891758463210356
31174 14 18334574599147273319
3286 77 18262237699302239207
350125 39 17976824508084774672
458136 41 18264505034001766209
474 4 18337390560169166237
58807428 26 18266159795070612272
7364860 26 18412829074925993890
7471813 234 17986373522012347221
81228 2 17184178990624383112
8272917 22 18341339903262916057

> <PUBCHEM_SHAPE_MULTIPOLES>
361.06
6.31
4.05
1.12
8.85
2.67
-0.21
-2.2
0.59
-3.85
0.2
-0.02
-0.8
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
696.15

> <PUBCHEM_SHAPE_VOLUME>
223.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$