5317570
 OpenBabel05082101313D

 39 39  0  0  1  0  0  0  0  0999 V2000
   -1.6477    0.2731    0.5635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0635   -0.1716    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344    1.7625    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037    2.4086    0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456   -0.6345   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2758   -0.0678   -1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3208   -1.5956    0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    1.8566   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -1.3171    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0708    0.1936    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100    1.1118    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8020   -1.2883    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4909   -1.8563   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447    2.1241   -1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4467   -2.7991   -1.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    0.2031    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7869    0.4873    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2480    2.3525    0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    1.9019   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285    2.3082    1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510    3.4877    0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5646   -0.5798   -1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6195   -0.7199   -1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3000   -0.3807   -1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1854    0.9541   -1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219   -2.3391    0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3730   -1.8611    0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1119   -1.6920    1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811   -1.3092    1.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604    0.2702   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0385    0.4930    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8546    1.0191    1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8306   -1.4065    1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422   -1.8832    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557    1.9656   -1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9975    3.1703   -1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583    1.4884   -2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3559   -3.1907   -1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060   -3.2044   -1.3627 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  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  2  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 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>
5317570

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.14
10 0.14
11 -0.29
12 0.14
13 -0.14
14 0.14
15 -0.3
22 0.15
29 0.15
32 0.15
38 0.15
39 0.15
4 0.14
5 -0.29
8 -0.28
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
3 2 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
005123C200000001

>  <PUBCHEM_MMFF94_ENERGY>
35.6764

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18266456705431803399
104564 63 18341053995489780112
10967382 1 18267585886730784962
12696612 119 18408611344074370162
13140716 1 18195527223288198698
1420 336 17762903160501615435
14251705 54 18410016567374655955
14251717 144 18340479088463353951
14817 1 13581713534092126260
15881359 60 17975373006717856324
16945 1 18343297050670630754
17357779 13 18266445521500514910
19868273 325 17977391538019860799
20201158 50 18335697234899992083
20511035 2 17973723876783574768
20645476 183 17465392206242678956
20645477 70 18264763432409469247
21501502 16 18124033429902420530
21524375 3 17902515127007170210
22721475 48 18337673014166078016
22802520 49 17552081697201275598
22889148 1 16963511950310400268
2334 1 17834957851067564306
23388829 49 18342734113517845117
23402539 116 18265883675549464682
23419403 2 16825796100350048601
23463225 33 18336548308291857249
23557571 272 17768533794334780918
238 59 17904170948837960447
2748010 2 18194962937578679882
2897 32 18410296912811897368
3060560 45 18272647965509390134
7364860 26 18342178890221008955
7832392 63 18055360136654680281
81228 2 17833832668541599059
8199 65 18339362001497002370

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.94
3.01
1.1
2.63
0.02
-0.37
1.6
-0.01
-1.32
-0.44
0.13
-0.14
0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
605.911

>  <PUBCHEM_SHAPE_VOLUME>
182.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
