308099
  -OEChem-05042417493D

 24 24  0     1  0  0  0  0  0999 V2000
   -0.8603    1.9319    0.5628 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3351    0.2026   -0.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659   -1.6991    0.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1742   -0.5363   -0.1857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3690    0.3189   -0.1372 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9981    0.3231   -0.3559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4009   -0.3331    0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8843    1.4702    0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9561    0.5364   -1.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8199   -1.6947    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971   -0.5200   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583    0.6796   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352   -1.2103   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944    0.2978    0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958   -0.4581    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1377    1.1686    1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5165    2.3182    0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752    1.1073   -2.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458   -0.4076   -2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050    1.0842   -1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543   -1.6322   -0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789   -2.3850    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5123   -2.1543    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1352   -0.3339   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  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
  9 18  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
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
308099

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
17
6
20
9
16
4
21
3
10
8
13
14
11
18
5
22
12
15
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.46
11 0.66
13 0.36
2 -0.65
24 0.5
3 -0.57
4 -0.9
5 0.5
6 0.33
8 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 11 anion
5 1 4 5 6 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0004B38300000001

> <PUBCHEM_MMFF94_ENERGY>
14.1176

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.576

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18343015609979760144
12423570 1 15157331628030886373
12932764 1 17241334547241660546
13024252 1 13768224748094900301
13839132 238 11599462303170496915
14128692 85 18188219800227036925
16945 1 18413384337093807104
20201158 50 18334576875427342211
20645464 45 11815627397292762399
20653085 51 16661775349395972781
20653091 64 18200321050972312392
20711985 344 17385988590747234341
21061003 4 18342462589943442769
21524375 3 17122827921064119401
23552423 10 18334300885060415404
2748010 2 18269824458082303557
29004967 10 18413108363917331792
3248919 1 18265325127963291326
3312278 4 18410014316695494848
369184 2 18338798901219660681
5084963 1 17968099741336466533
528862 383 17983859166199332561
8030462 33 18270113509671182524

> <PUBCHEM_SHAPE_MULTIPOLES>
213.5
4.26
1.81
0.99
1.38
0.17
-0.28
-1.89
0.03
-0.3
0.43
-0.58
0.19
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
410.015

> <PUBCHEM_SHAPE_VOLUME>
132.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$