12306059
  -OEChem-06032502313D

 39 40  0     1  0  0  0  0  0999 V2000
    1.5114    0.3032   -0.1877 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1280   -0.2748   -0.5938 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3819    1.2409    1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9819    0.7802   -0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5962   -0.7481    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729    2.4167    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182    2.0117   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2864    0.2145   -1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -1.5135    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455   -0.9094   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278   -1.8039    0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846   -1.6936   -1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9368   -0.0725    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698    3.0882    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0521   -3.0395    1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8440    0.9228   -1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2307   -0.5796   -1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388    1.6661    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757    0.6988    1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -1.3421    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0080    3.1121   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496    2.9612    1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873    0.9514   -1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1332   -0.1825   -2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100   -2.2240    0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4977   -1.5126   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2401   -0.4667    0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707   -1.1422   -2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5171   -2.3944   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925   -2.3057   -1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1628    0.6899   -0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489   -0.8084    0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825    0.3888    1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385    3.2206    1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7261    2.8922   -0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4412    4.0392   -0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6382   -2.7695    1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972   -3.6354    1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679   -3.6744    0.4640 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  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  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  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 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>
12306059

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
10 0.14
11 -0.28
14 0.14
15 0.14
2 0.28
25 0.15
4 -0.28
6 0.14
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 6 7 rings
6 2 4 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00BBC68B00000001

> <PUBCHEM_MMFF94_ENERGY>
25.4199

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.268

> <PUBCHEM_SHAPE_FINGERPRINT>
11680986 33 18049998089382033139
12423570 1 13442545662856768809
12524768 44 18196638808137426677
12532896 13 18122627145603138604
12716301 132 18265596711293008641
12716758 59 18196373606934251390
12730499 353 17399513425541395181
13027679 85 18338516460081108221
13140716 1 18265613362859862595
14115302 16 18113900472110852078
14817 1 13827609594401727423
15219456 202 18194956576869316664
15490181 7 17546727054046292676
15502708 68 17114952643333436779
16945 1 18335146362315440398
17990270 104 17832136495851727123
19049666 15 18270397179376337122
19591789 44 17907021677583008641
20201158 50 18341607140059232062
20510252 161 18339923710246982321
20588541 1 18412260653226455038
20645476 183 17900565383811733932
20645477 70 17254546622786189387
21061003 4 18129952307105884562
21130352 189 18268986655949167195
21524375 3 17621600510205645949
22344851 341 17763182436634191067
22721475 48 18411419552722283942
22802520 49 18341610455546858440
2334 1 17977660140926616911
23402539 116 18340186527822475390
23493267 7 18338514124093627066
23557571 272 18337117842910288822
23559900 14 17912358733380203790
2748010 2 17979903127541517204
3071541 236 18191297191729191200
31174 14 17615417286714185595
568465 68 17916300718171453122
576247 118 17912402889015580870
598444 67 18268157452546669043
7364860 26 17617670198744655891
81228 2 18410862027154444945
8809292 202 18408599275295474106
9709674 26 18271242704140045494

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.53
3.34
1.02
3.36
0.71
-0.02
-1.69
-0.18
-2.33
0.9
-0.01
-0.24
1.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
629.21

> <PUBCHEM_SHAPE_VOLUME>
177.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$