442348
 OpenBabel05082101313D

 39 41  0  0  1  0  0  0  0  0999 V2000
   -0.8227   -0.4957    0.1569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4285    0.8219   -0.5993 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9237    1.3029    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3742    0.0593    0.8538 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0308   -0.4280    1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3451   -0.3819    0.4159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6591    1.7219   -0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.7389   -0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080    0.7241   -0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596   -1.0637    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980    2.5332    0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9094    1.6958   -1.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450   -1.8811   -0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699   -1.6504    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4499   -1.2195   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2933    0.5921   -1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638    0.3252    1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082   -1.3968    1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    0.2849    2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065   -0.0206    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084    2.4479   -1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072    2.2693    0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436   -1.6949   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7477   -2.6558   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7528    1.1749   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382    0.3390   -1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    2.7914    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4453    3.4108    0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    2.3701    1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390    0.9024   -1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5502    2.5793   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    1.9355   -0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534   -2.6894   -1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1174   -2.0454   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8295   -2.4267    0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242   -1.4497    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7735   -2.0456   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113   -1.4240    1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9346   -0.3085   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  1  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  6  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  1  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  1  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 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>
442348

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
10 -0.28
13 -0.29
15 0.14
33 0.15
4 0.14
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0006BFEC00000001

>  <PUBCHEM_MMFF94_ENERGY>
59.7807

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.275

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18408888442511100260
10967382 1 18050567636078296959
12138202 97 17971464105489612695
12423570 1 10367698861120859888
12524768 44 18263638648909202547
13024252 1 15793728516101045594
13140716 1 18411138008920660297
13380535 220 18260268520968214836
144361 1 18260835911886223432
14648413 74 18410568483631024729
14817 1 8675133463404152008
15219456 202 18408321111896680705
15490181 7 17910109445061667732
15775835 57 18124323962596094621
161256 15 18336826519209415297
16945 1 18042683901431148749
17990270 104 18408882940747619219
193761 8 18053092119218525894
20201158 50 18266737987277670495
20511035 2 18336528487123326597
20588541 1 18194960730113169935
21501502 16 18336274508716993037
22344851 341 18187075148720028368
22721475 48 18337957792231082655
2334 1 18336826515072658149
23402539 116 17977367348975085454
23419403 2 15321852360238019766
23559900 14 18050842218487747994
241688 4 17328869790132904768
2748010 2 18335972168799857469
353137 74 17687743835671919432
5084963 1 18334574663619073761
5255222 1 18124596637216470733
528886 8 18197489619541574434
5493415 88 18408882923420167490
68250623 7 18260838119441157395
7364860 26 18269834375198583448
81228 2 17764034566719782544

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.03
2.46
1.08
0.75
0.65
-0.14
-1.38
0.24
-0.44
0.17
-0.16
0.17
0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
658.343

>  <PUBCHEM_SHAPE_VOLUME>
171.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
