102354829
  -OEChem-12272223253D

 32 32  0     0  0  0  0  0  0999 V2000
    3.6827    0.3174    0.6744 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676    0.1103   -0.6746 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840    2.3091   -0.6894 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7027   -2.4298   -0.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9903    1.1346    0.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9698    1.1756    1.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365   -0.9932    1.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7324    1.1863    0.7937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6074   -1.0063    0.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213   -0.0569   -0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332   -0.3985   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768    1.0531   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888   -1.3376   -0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006    0.8823   -0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885   -1.5083   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693   -0.5766   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401    0.3820    0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518    3.3887   -0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776   -3.7026   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0784    0.0703    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806    1.7238   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9540   -2.4814   -0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1423   -1.5752   -0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3357    1.3895    0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7300    4.3114   -0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3755    3.4663    0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5319    3.3353   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8730   -4.4551   -0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098   -3.9299   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775   -3.7914    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6611    1.3540    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6966    1.0329    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  5 31  1  0  0  0  0
  8 20  1  0  0  0  0
  8 32  1  0  0  0  0
  9 20  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 17 20  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102354829

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
1
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 1.67
10 0.08
11 0.03
12 0.08
13 0.08
14 -0.15
15 -0.15
16 -0.18
17 -0.14
18 0.28
19 0.28
2 -0.27
20 0.71
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.36
31 0.5
32 0.5
4 -0.36
5 -0.68
6 -0.65
7 -0.65
8 -0.65
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 8 9 20 anion
4 1 5 6 7 anion
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0619CF8D00000002

> <PUBCHEM_MMFF94_ENERGY>
70.7082

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.866

> <PUBCHEM_SHAPE_FINGERPRINT>
10493431 412 18341326811843745786
10906281 52 18188230748172884557
11796584 16 16008746909926926705
12633257 1 18040721394088787393
12644460 14 17896046596959107988
13140716 1 18193276510280495909
14178342 30 18341044224650405679
14252887 29 18334863766579281267
14790565 3 18337401546653857428
14863182 85 18335996293357255654
15042514 8 16607166790338248175
15209294 21 18060135440466385417
15475509 84 17626672596257791273
1601671 61 18409452487686612733
16945 1 18408885152508058055
18785283 64 18043262429706193845
19784866 170 18409731746428264164
19784866 9 18272088296900089035
20028762 73 18127693953373449671
20739085 24 18261397783771796453
21054139 6 18200020889368876911
21421861 104 17971470702269404715
21452121 103 18268988700506938347
21475661 188 16844426375694583864
21637258 2 15213564715930444552
22182313 1 18191015699614777413
22224240 67 18343013436721176458
2748010 2 18120650232302020326
29717793 49 11963396280352453099
3250762 1 17833542397777834228
3421961 26 18194406593633866495
34934 24 18413667998525454199
350125 39 18267868277210645862
394222 165 17315379143522676980
4072396 5 18335975398335624131
42630746 31 18342739594091605615
44154327 71 18408323315573534908
465052 167 17749111114360345723
474 4 18340209686697565673
5104073 3 18268441148849978979
56616090 13 15840122606782353952
58807428 26 18339626915486411106
633830 44 17846206813140454172
7364860 26 18129382601127234942
81228 2 17825964619126058909

> <PUBCHEM_SHAPE_MULTIPOLES>
368.49
9.54
3.06
0.93
10.79
0.69
0.2
-1.21
3.86
-1.7
-0.73
-0.52
-0.22
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
755.482

> <PUBCHEM_SHAPE_VOLUME>
213.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$