5127525
  -OEChem-06282409283D

 19 19  0     0  0  0  0  0  0999 V2000
   -0.1073   -2.5985    0.1312 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5410    0.2479    0.2426 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730    0.3707   -1.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605    0.1676    0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635    0.1119    0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634   -0.9780    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7855    1.4140    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912   -0.8771   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132    1.5147    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161    0.3692   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597    0.2577   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831   -0.8048    1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4487    0.9352    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2517    2.3171    0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606   -1.7542   -0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5996    2.4851   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8496    0.4481   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376   -3.3177    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    0.3417   -0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  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  7  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5127525

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.28
10 -0.15
11 0.66
14 0.15
15 0.15
16 0.15
17 0.15
18 0.18
19 0.5
2 -0.65
3 -0.57
4 -0.14
5 0.2
6 0.1
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
3 2 3 11 anion
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
3

> <PUBCHEM_CONFORMER_ID>
004E3D6500000002

> <PUBCHEM_MMFF94_ENERGY>
23.7545

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17683785632535190633
12716758 59 18412824715755773658
12897270 3 18413386527395207277
13024252 1 12685087103329866665
14325111 11 18410853226898265720
14614273 12 18262510382465109853
15775835 57 18113617863368542812
161256 15 17255689015134716643
16945 1 18341322336683034721
20201158 50 17632579357410707868
20645476 183 18040436624213115246
20871998 184 18127977613981507207
21028194 46 18187083927469494801
21040471 1 18339351981554429347
23235685 24 18408879616559009137
23402539 116 18270949219917518172
23552423 10 18121213174045587499
23559900 14 18272929419791420664
2748010 2 18339364046112548735
29004967 10 15985104123820961128
305870 269 18189895310019294498
369184 2 18273496775336984024
528862 383 18044650902111441379
7364860 26 17982447096747920935

> <PUBCHEM_SHAPE_MULTIPOLES>
218.49
4.08
1.96
0.89
2
1.38
0.11
-1.22
0.62
-0.68
-0.14
0.32
-0.07
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
442.103

> <PUBCHEM_SHAPE_VOLUME>
128.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
