31364
  -OEChem-09042105223D

 31 30  0     1  0  0  0  0  0999 V2000
    3.3089   -0.3852    0.0757 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077   -0.0396   -0.4716 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2879    0.2915   -1.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982    0.3381    1.3194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5070   -1.8219    0.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175    0.0574   -0.3956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8341   -0.4961    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772    1.5781   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1702   -0.2637   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751   -0.3597    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3719   -0.8014    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101    2.4535    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7038   -0.5510   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6027   -0.4221   -1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049   -1.5770    0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728   -0.0589    1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468    1.8135   -1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952    1.8687   -1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403   -0.7341   -1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278    0.8084   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6735   -1.4434    0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    0.1261    1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503   -1.8799    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3966   -0.3374    1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5888    2.2443    1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556    3.5084    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1864    2.3214    1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5250   -0.9562    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8774    0.5210   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7295   -1.0310   -1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0554    0.0969   -1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2 10  1  0  0  0  0
  3 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31364

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
32
22
35
19
13
17
27
6
20
21
24
34
18
10
33
36
7
15
3
29
11
28
25
9
14
2
4
30
5
8
26
23
16
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 1.67
10 0.28
2 -0.46
3 -0.68
31 0.5
4 -0.65
5 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 12 hydrophobe
1 13 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
4 1 3 4 5 anion
5 6 7 8 9 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00007A8400000001

> <PUBCHEM_MMFF94_ENERGY>
5.6635

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.581

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 9367349249581267753
11287383 113 15357986702236599975
114248 4 15791733027061291687
12032990 46 18408323280923795431
12119455 92 10447932746009091309
12932764 1 17775273938204390894
14123238 8 17022903471308030223
14252887 29 18201446873833740879
15342168 16 16700877488042532080
18222031 100 18131070458949539725
187816 3 17821450162021382555
20279233 1 12973892494362234984
20281407 28 18412545418137597418
204376 136 9151170965751391381
20645477 56 9078821983546279118
20645477 70 18187645756785280554
20671657 53 17385441016249166861
20711985 327 18202008754603874089
22218785 32 8430321259408231697
22485316 2 18411697707884771911
23402539 116 18059851758424980927
23532345 42 18412257367592473377
23557571 272 18272098157913009052
25610 137 18408323276370306916
31174 14 17917701418675808896
3250762 1 17410790063917946191
366044 4 9007059058809146517
4990 188 11819270049192856017
5374978 207 18408878542901503560
537710 114 18261397779418144100
68521 5 18409168775485887821

> <PUBCHEM_SHAPE_MULTIPOLES>
247.91
9.9
1.64
0.9
4.97
1.06
-0.06
-4.27
0.34
-0.15
-0.19
-0.47
0.15
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
443.503

> <PUBCHEM_SHAPE_VOLUME>
161

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$