92313
 OpenBabel05082101313D

 39 40  0  0  1  0  0  0  0  0999 V2000
   -0.0716   -0.2418   -0.1119 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0286   -0.8966    0.7766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2443    1.2575    0.2542 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1155    0.1106    1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720   -2.0926    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167    1.8181   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504    1.9940   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269    1.2223    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3677   -1.0177   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7622    1.0454    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813   -0.4479    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6062   -3.1072   -0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.6207   -1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244    3.2416   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8360   -1.2652    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102   -0.2705   -1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658   -1.2755    1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854    1.3355    1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0648   -0.3939    1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057    0.5678    2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3677   -2.5897    0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262    1.7685   -1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634    2.8725   -0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7115    0.8585   -0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915    1.9029    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058   -2.0917   -0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914    1.3215   -0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0430    1.3592    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -2.8236   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190   -4.0327   -0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226   -3.4037    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019   -1.0055   -1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878   -2.4989   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808   -1.1131   -0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468    3.8429   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853    3.6996   -0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6362   -2.3418    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898   -1.0570   -0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3770   -1.0200    1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  6  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  1  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  1  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92313

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 0.14
11 -0.28
14 -0.3
15 0.14
26 0.15
3 0.14
35 0.15
36 0.15
7 -0.28
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 5 12 13 hydrophobe
6 1 2 3 4 7 8 rings
6 1 3 6 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
0001689900000002

>  <PUBCHEM_MMFF94_ENERGY>
43.4334

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.243

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18266176330019585036
10967382 1 18266176330088078785
11680986 33 18340481150079252529
12054548 360 18195534696752924086
12346645 6 18338515369280558921
12524768 44 18195795285108280865
12553582 1 18122347874198053227
12696612 119 18335976527875125801
12716301 132 16967713184340456464
13140716 1 18195237828333564027
13836976 161 18047184430483885639
14178342 30 18340759356475120641
14251717 144 18267577091181309031
14648413 74 18408604734446827273
14790565 3 17187580342952278408
14817 1 17107859234356105602
15001771 113 18197786504908585009
15490181 8 18123468542618308574
161256 15 18411702054022098510
16945 1 18337388352397460681
17990270 104 18409164402839343705
193761 8 18338234869256500457
19868273 325 18121220870347140759
20511035 2 18058438808109725669
20559304 39 18410854403846054841
20645477 70 18263636428928367575
21501502 16 18410575059283769289
21524375 3 17901384816158910744
22721475 48 17983575195651411474
22802520 49 17910389489793241190
2334 1 18410849932557999449
23388829 49 18197479909010791423
23419403 2 16258638204122496699
23526114 1 18410859832505109110
23552423 10 18410576175911819735
23557571 272 17409365071385051670
241688 4 18121781621192949768
2748010 2 18267292158169992260
3060560 45 18339079418466144022
7364860 26 18413110588657773373
7832392 63 18267868285531788985
81228 2 17761766274026290201
8272917 22 18339929320186602671
84936 31 16844993612579337982

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.33
3.44
0.89
3.69
0.38
-0.03
-1.04
-0.07
-1.56
0.81
-0.48
-0.1
0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
629.659

>  <PUBCHEM_SHAPE_VOLUME>
177.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
