12302243
 OpenBabel05082101313D

 35 36  0  0  1  0  0  0  0  0999 V2000
    1.4081    0.2313    0.5120 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1386    1.5407    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140   -0.9208   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0896    0.2303    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532   -1.0031    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587   -2.2092   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0222   -2.2694   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164    1.4247    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622    1.8973   -1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451    1.4152    0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463   -1.0007   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2247    1.3948    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878   -3.5900    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8743    0.1888   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9991    2.6700    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019    0.0498    1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273    2.3517    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0980   -1.1008    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2728   -0.7232   -1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9415   -3.1247   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1759    0.7884   -0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0855    2.4148    0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539    1.0437    1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413    1.2508   -1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    2.9138   -1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264    1.8923   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743    2.3725    0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6941   -1.9222   -0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3297   -3.6353    0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0153   -4.4275    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -3.7570   -0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9490    0.1563   -0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0613    2.4907    0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6327    3.3342    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087    3.1816   -0.8682 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  4  1  0  0  0  0
  1 16  1  1  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 20  1  0  0  0  0
  7 13  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12302243

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.14
10 -0.15
11 -0.15
12 -0.14
13 0.14
14 -0.15
15 0.14
20 0.15
27 0.15
28 0.15
3 0.14
32 0.15
4 -0.14
5 0.03
6 -0.29
7 -0.17

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 2 8 9 hydrophobe
6 1 3 4 5 6 7 rings
6 4 5 10 11 12 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
00BBB7A300000001

>  <PUBCHEM_MMFF94_ENERGY>
43.4303

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.245

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18267302019494083709
10411042 1 16754376008914487891
10967382 1 18411417302006401051
12423570 1 15388396560645330251
12553582 1 17113823445129639638
13140716 1 18339362937915878841
13380535 76 18340762732329918762
13380536 305 18196096538404108250
13538477 17 17973431389489637512
13897977 150 18194398897030846885
14614273 12 18335410283987971045
14648413 74 18192717730803622825
14817 1 8122298909325545900
15042514 8 18121216747084071978
15490181 8 18408606980340105066
16945 1 18267026252465644772
193761 8 18411419531300740626
19868273 325 17545039763322259166
20510252 161 18199751512555149745
20511035 2 18342171116235471991
20671657 1 18053106120848853581
20871998 184 17767971192009641654
21501502 16 18340762637914335361
21524375 3 18260826016218341472
22802520 49 17912950532011273886
2334 1 18411419509677684953
23402539 116 18126273388211793503
23419403 2 16326481314409681936
23552423 10 18267582408192182527
23557571 272 17478060809667994948
23558518 356 18334579053102446283
23559900 14 18201445839680591404
2748010 2 18409737226795997359
2897 32 18339643313227863566
305870 269 18337386054711380632
3071541 12 18124877854505634728
3071541 158 17904205827835003357
3091708 16 9338492553561135338
350125 39 18338527360697374137
352729 6 18266176330088247662
54173680 148 18050001396401680986
58051976 378 18412541041866629285
6992083 37 18041830835470266828
7364860 26 18125720093265660512
7832392 63 17765148372146581325
81228 2 17836092542767310755
84936 182 18058157332954187224

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.51
3.62
0.78
0.43
2.24
0.12
-3.46
-0.14
-0.75
0.13
0.31
-0.25
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
648.998

>  <PUBCHEM_SHAPE_VOLUME>
170.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
