54592427
  -OEChem-06192423243D

 29 30  0     1  0  0  0  0  0999 V2000
    4.5498    1.0417    0.6474 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4582    1.4210    0.0370 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407   -0.6489    1.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8076    0.0861   -0.1722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2033   -0.9535    0.1799 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5730   -0.3234    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4088    1.0793   -1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031    1.8919   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331    0.9651   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599   -2.1032   -0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572   -0.9375    0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063    0.1317    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097   -2.7502   -0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8522   -0.1031    0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170    1.2031   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0610   -1.3395    1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520    0.5143   -2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917    1.7738   -1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    2.4759   -1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4951    2.5925    0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9005   -2.8649   -0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4263   -1.7598   -1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8042   -1.9432    1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646   -2.0900   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753   -3.6493   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5380   -3.0563    0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8634   -0.3157    1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6258    2.2004    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2045    1.0535   -1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 15  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 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54592427

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.29
11 -0.15
12 0.57
14 -0.11
15 0.35
2 -0.08
23 0.15
27 0.15
3 -0.57
4 -0.66
5 0.48
6 -0.18
7 0.3
8 0.18
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 3 acceptor
5 2 6 9 11 14 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
034103AB00000002

> <PUBCHEM_MMFF94_ENERGY>
28.0584

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.357

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408608071514921403
10608611 8 18265897952015137485
10922049 32 18272656753143962958
11132069 177 18335140899069787821
12119455 92 18412818092889777320
12138202 78 18196376905258313671
12251169 10 18187083979030415841
12382932 28 18335144146508188441
12524768 44 18191592947830902567
13140716 1 17977397345385208123
13214271 11 18335136509971712653
13380535 76 18408323276707929931
13380536 53 18186805751085631565
14178342 30 18338535079170375681
14252887 29 18261976071569629995
14648413 74 17908423554549733341
14943859 89 17418093247730231064
15219456 202 18339084770153675983
15309172 13 18342174487911166008
15375462 478 17967811682201277828
15775835 57 18413106190684907680
161256 15 18121508959594774823
16945 1 18411711984519269365
18186145 218 17703522046637049744
18380122 1 18335422318317230469
19784866 170 18336552637671736377
204376 136 18272932760389831408
20510252 161 18343869909040251385
20511035 2 17754472462022503101
20525323 117 18409728448457792237
20645477 56 18271237339878847480
20671657 53 11097859566334355550
20871998 184 18408601478592572117
21296965 67 10737283545646720286
21524375 3 18412261770081631762
22112679 90 17621329356251670871
23388829 49 18264767834497740279
23402539 116 18341885346697394165
23463225 33 18114184141979556269
23559900 14 18043824086647566934
2748010 2 18190473653620704111
3250762 1 17905892478682509364
4663303 62 18128827334680012399
633830 44 17561092388296018240
7364860 26 18198911305251052247
81228 2 17623543738447507558
84936 31 17344621531125400246
90316 7 17531240613252977677

> <PUBCHEM_SHAPE_MULTIPOLES>
303.56
6.44
2.3
1.04
2.29
1.31
0.04
-2.78
-2.41
0.38
0.81
0.18
0.09
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
608.957

> <PUBCHEM_SHAPE_VOLUME>
181.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
