9862076
 OpenBabel05082101313D

 34 35  0  0  0  0  0  0  0  0999 V2000
   -0.9453    3.7306   -0.0267 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0835   -1.2935   -0.0192 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054   -1.7051    1.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847   -1.7205   -1.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979    0.4313   -0.0285 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7748   -1.6182   -0.0316 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    2.5133   -0.0450 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4492    0.7347   -0.0641 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2747    1.0512   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5792    0.4312   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169    1.2818   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916    2.3766   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.1266   -1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1955    0.1388    1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4548   -1.7384    1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685   -2.6219   -1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0975   -0.7647    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4795   -0.4717   -1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4554   -0.4595    1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4448   -1.4040    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3071    0.9814   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518    0.3499   -2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7086    0.3716    2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348   -0.9499    1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5404   -1.6705    1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215   -2.7083    1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9527   -2.3510   -2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8912   -3.6169   -0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3627   -2.6460   -1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9703   -0.7029   -2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9273   -0.6812    2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5661   -2.0454    0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2247   -0.6363    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5933   -2.0376   -0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 21  3  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 21  1  0  0  0  0
 13 18  1  0  0  0  0
 13 22  1  0  0  0  0
 14 19  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9862076

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
5
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.12
10 0.05
11 0.21
12 0.35
13 -0.15
14 -0.15
15 0.36
16 0.36
17 -0.14
18 -0.15
19 -0.15
2 1.42
20 0.14
21 0.54
22 0.15
23 0.15
3 -0.65
30 0.15
31 0.15
4 -0.65
5 0.32
6 -0.85
7 -0.57
8 -0.56
9 -0.2

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 7 acceptor
1 8 acceptor
5 5 7 9 11 12 rings
6 10 13 14 17 18 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00967BBC00000004

>  <PUBCHEM_MMFF94_ENERGY>
59.3834

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338517555303069396
11578080 2 17241877697485655460
116883 192 18195806276156853989
12236239 1 17775291611899939705
12363563 72 18335704879799691971
12553582 1 18342165696086744124
13140716 1 18050000292901177648
13862211 1 18410009957847034306
13911987 19 17972053675740473452
13965767 371 17198588846827295241
14178342 30 17832408818495879450
14787075 74 18187086199813370442
14790565 3 18194978549938963996
14863182 85 18338806709881798334
16945 1 18411136974139724060
1813 80 18129677295749175055
200 152 18342737468509652577
20645477 70 18409442614031513983
20905425 154 18340489963341666044
21041028 32 18410853218366463781
21501502 16 18264489473425423816
2255824 54 18124317365627003005
23184049 29 18192430775395946680
2334 1 18337672997572082952
23557571 272 16805311219925322773
23558518 356 18117285757150209016
23559900 14 17313095324674701282
2748010 2 18195519308159532372
33824 294 18337390564379510248
6443956 14 18408042922791868053
77492 1 17703232918334624645
81228 2 17833830473713369689
8272917 22 18340778138936544901

>  <PUBCHEM_SHAPE_MULTIPOLES>
406.23
7.97
3.19
1.14
3.98
2.23
-0.06
-4.8
-0.21
-1.65
0.21
0.3
-0.53
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
845.056

>  <PUBCHEM_SHAPE_VOLUME>
234.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
