442393
 OpenBabel05082101313D

 39 40  0  0  1  0  0  0  0  0999 V2000
   -0.9688   -1.0102   -0.1625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6547    0.4072    0.4112 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1211   -2.0020    0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7681    0.8731    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3451   -1.4823    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274   -0.1334    0.5139 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5451   -1.5466   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    1.3728    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4780   -0.4830    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160   -1.0199   -1.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1312    0.9241    0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1974    0.3216    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6624    2.5217   -0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852    1.8022   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1987   -0.5453   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547    0.3225    1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0495   -2.9935   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433   -2.1305    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8422    1.0286   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9243    1.8459    0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2705   -1.6401    1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6147   -2.4533   -0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940   -0.1552    1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2098   -2.2800    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145   -1.6098   -1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3863   -0.8279    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7165   -0.4570   -0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591   -2.0221   -2.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695   -0.3347   -2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612   -0.7332   -2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013    0.9353    1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309    1.6128    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    2.8642   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225    3.1559   -0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309    2.2019   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906    2.3298    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4392    2.0513   -0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801   -0.1824   -0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1202   -1.6178    0.0159 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 10  1  6  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  1  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  1  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  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
 12 14  1  0  0  0  0
 12 15  2  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
 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>
442393

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
11 0.14
12 -0.28
13 -0.3
14 0.14
15 -0.3
2 0.14
33 0.15
34 0.15
38 0.15
39 0.15
6 0.14
8 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 1 2 3 4 6 7 rings
6 1 2 5 8 9 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>
0006C01900000002

>  <PUBCHEM_MMFF94_ENERGY>
38.5565

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.163

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410572855849618816
10922523 26 18201441355069505222
10967382 1 18265615566252068120
11132069 177 18341327868189481520
11715629 250 18272081751686603176
12173636 292 18408321116160058308
12186901 62 18338527343528113212
12932764 1 17632292445242790258
13024252 1 17821443573694557051
13214271 11 18338516451396286515
13221675 6 18411417319360460498
13380535 21 18340775823142323698
13380535 76 18411419483829097715
14289901 80 15430029968195076186
14325111 11 18411420618006152696
14614273 12 18335416825159651357
15196674 1 18410857689226809553
15219456 202 18130235830565815063
15309172 13 18272097075834250003
15375462 6 18336266743152306335
15775835 57 18343587317382125321
16945 1 18336827485740567795
17802600 8 18411694392164549864
17844478 74 18335708251438293931
18186145 218 18271530814666901568
20510252 161 18342177790772964400
20511035 2 17694757658947486819
20645477 56 18201715198037030464
20871998 184 18272374212883461647
21267235 1 18410584993179413946
21296965 12 18270116808100531901
21501502 16 18266736883650358579
21524375 3 18341894078139371642
2334 1 17834112322362440273
23402539 116 18340477971455430502
23463225 33 18408039585485896690
23559900 14 18131348580453655914
238 59 16093999450578362269
2748010 2 18195528077954885759
43471831 8 18334009462955759114
5104073 3 18410857680858447920
528886 8 18410288142209045890
69090 78 17988638601379348902
7364860 26 18125161537312326470
81228 2 17910653681884999386
9709674 26 18412833494890940390

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
6.04
2.26
0.91
3.84
0.58
-0.31
1.02
0.49
-0.49
-0.2
-0.31
-0.14
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
630.382

>  <PUBCHEM_SHAPE_VOLUME>
178.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
