4877041
  -OEChem-06192423183D

 31 31  0     0  0  0  0  0  0999 V2000
   -1.9116   -3.4644    0.4473 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    0.7891   -0.7586 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    0.0868   -1.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912    1.9054   -1.4363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047    1.8393   -0.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0147    1.2788    0.8205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3679   -0.4811    0.0804 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2605   -0.4039   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0506    0.0191   -0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6124   -1.7332   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455   -0.9210   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911    1.8894    1.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9344    0.3844    1.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173   -2.6733   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116   -2.2672    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535    0.8260   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3320    0.8810    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9850    2.0449    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2389    1.0736   -0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6418   -2.0674   -0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437    2.5653    1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867    2.4882    2.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850    1.1202    2.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7685    0.0728    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4031   -0.4969    1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612    0.9220    2.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8945   -3.7183    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0430   -1.2175    0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8744   -0.0358    0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0605    2.0733    0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4834    2.9848   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  5 16  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4877041

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.18
10 -0.15
11 0.12
12 0.36
13 0.36
14 -0.15
15 0.18
16 0.62
17 -0.14
18 -0.3
19 0.15
2 1.45
20 0.15
27 0.15
28 0.37
29 0.15
3 -0.65
30 0.15
31 0.15
4 -0.65
5 -0.57
6 -0.85
7 -0.55
8 -0.01
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 18 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
6 8 9 10 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
004A6AF100000001

> <PUBCHEM_MMFF94_ENERGY>
37.5325

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.465

> <PUBCHEM_SHAPE_FINGERPRINT>
11725454 13 17202176660362861096
12403260 363 18125700508246497714
12788726 201 17756153645102679147
12892183 10 17979329170383216176
13140716 1 18336542845209663568
13294875 104 18271517624764365498
13878862 14 17615963315114275605
13965767 371 18040708203838663308
14178342 30 18262789795725740522
14251764 30 14852718086765603120
15295992 7 18201715201778058088
16945 1 17977950412302915614
1741750 31 18413672426446838675
1798214 55 18410576167290581005
18186145 218 17917440821281688859
20510252 161 18052267485371022018
21452121 103 18266169527271533673
21524375 3 18412544284551321239
23526113 38 17916889957856816820
23557571 272 18129945718304123595
23558518 356 18044377368555602090
23559900 14 18272380784932582508
23598291 2 17678174004686755412
25 1 18341899545553423415
2748010 2 18268445670496064286
474 4 18261963951177363981
495365 180 17704067378803603422
5104073 3 18264776450814040433
58807428 26 18261940873780201210
6049 1 17771926075326366538
7097593 13 17968359222223712722
7364860 26 18126844902330262623
7615 1 17606109826173955262
7808743 9 18263370350824169140
81228 2 17977103784012161363
84936 182 18127128576678271849
90316 7 17618502520346704395

> <PUBCHEM_SHAPE_MULTIPOLES>
348.58
7.41
3.3
1.19
5.1
2.59
0.17
-5.9
0.85
1.81
0.49
-1.53
-0.58
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
692.316

> <PUBCHEM_SHAPE_VOLUME>
208.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
