91754
 OpenBabel05082101313D

 49 50  0  0  0  0  0  0  0  0999 V2000
   -0.2631    0.4864   -2.1041 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4709    3.3328   -0.5664 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6816   -1.5496   -1.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262   -0.3197    0.0471 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176    0.8571    0.6748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0039   -1.5674    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418   -1.4066    0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1525   -0.3566    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4408   -1.4761    0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2177   -1.8875   -1.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3508   -2.8221    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4324   -2.1793    1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292   -0.8265    0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0185   -2.3480   -0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9435   -0.4509    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656    0.8706   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677    1.8987    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1475    0.6819    1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696    2.0033   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440   -0.4879   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092    3.1199    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553    1.8617   -0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780    0.7068   -1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5368    1.8588    0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0011   -2.4074    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3866   -1.2707    1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0191   -0.6661    0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549   -1.9983   -1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7756   -2.8214   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7753   -1.0950   -1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9818   -3.7069    0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3786   -3.0638    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391   -2.7097    1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303   -2.5883    1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3662   -1.5312    2.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980   -3.0140    1.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501   -0.2210    1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6892   -0.2042   -0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625   -1.6288    0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121   -2.9812   -0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223   -1.8129   -1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1943   -3.0669   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5596   -1.3654    1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5046    0.9695   -0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2224    0.5972    1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006    2.9538   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380    4.0159    0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719    3.0702    1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7708    2.8099    0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  5 24  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 16 19  2  0  0  0  0
 16 44  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 23  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91754

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
9
2
11
7
3
4
10
5
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.14
15 -0.15
16 -0.15
17 -0.14
18 -0.15
19 -0.15
2 -0.33
20 0.62
21 0.37
22 0.12
23 0.15
24 0.38
3 -0.57
4 -0.3
43 0.15
44 0.15
45 0.15
46 0.15
49 0.06
5 -0.51
6 0.14
7 0.3
8 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 5 acceptor
4 6 9 10 11 hydrophobe
4 7 12 13 14 hydrophobe
6 4 5 20 22 23 24 rings
6 8 15 16 17 18 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <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>
0001666A00000009

>  <PUBCHEM_MMFF94_ENERGY>
89.7361

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

>  <PUBCHEM_SHAPE_FINGERPRINT>
11265709 11 18410298012212612545
11552529 35 18057320583446422330
11578080 2 17822281379817050892
12363563 72 18336558165294445083
12422481 6 18126311700206291011
12553582 1 18267328511037241487
12596599 1 18198349455236585482
12633257 1 18199197191169842585
128993 33 10015590458562106257
13004483 165 18412255134446641723
13083527 12 18343299309712924972
13140716 1 18341902848526043185
13544653 18 18336829783511108921
13583140 156 17631435818131183496
13965767 371 11815351342343480322
14081887 123 18197213650860740754
14178342 30 17987254234809712585
14848160 33 18338802346195031631
14955137 171 17988923332996441224
15352361 1 18410293618318533555
15537594 2 17897744075577137250
16752209 62 14924209513397312789
17492 89 18412266142279665919
20567600 70 18262518212079707850
20626108 58 18342165709140502947
20681677 274 18411411779111417016
20775530 9 18408885139712833123
21033648 29 16844431736072445938
21069387 34 17749113313409883825
21315759 227 17969218026546472763
21421861 104 18196677248527600161
21452121 199 18340483460518729753
21756936 100 13182723858786022590
21864079 5 9655578487245009689
23184049 29 18410864243494849485
23557571 272 18272090465800408419
23559900 14 18410287025533580961
25222932 49 17694510642915931215
3286 77 18333448772122830805
38570 142 13972817594742634274
404807 78 16308813820414752147
46194498 28 16879349120188241615
463206 1 18265898136604143315
484985 159 17392738290577258578
5104073 3 18343582927841439336
5265222 85 16610583011825514182
6433294 58 17759811737753327147
7064713 232 16845581941362824535
9709674 26 18335706099860132225

>  <PUBCHEM_SHAPE_MULTIPOLES>
483.8
9.78
3.65
1.42
0.1
1.28
0.42
-8.81
-1.49
0.35
-0.3
-0.1
-0.32
-0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
994.072

>  <PUBCHEM_SHAPE_VOLUME>
284.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
