85724
 OpenBabel05082101303D

 32 34  0  0  1  0  0  0  0  0999 V2000
   -2.1343   -0.6888    0.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1125    1.2043    0.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5635   -0.5582    0.4784 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9448    0.4331   -0.6271 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2690   -1.1694   -0.0781 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5976    0.7227   -1.2756 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2366   -0.7564   -1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497   -0.2237    0.4410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5173    1.1116   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -1.1506    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482    1.2785    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7862    0.1545    0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1850    0.1285    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4679   -0.4860   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036   -0.0415    1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404   -0.0570   -1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973   -2.2275    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578    1.3624   -2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431   -0.8711   -2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780   -1.2909   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8346   -0.1250    1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1579    1.8710    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637    1.5223   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2564   -1.8098   -0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9654   -1.7040    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780    1.9315    0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640    1.8906   -0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7382   -0.0068    0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0063    0.4403    1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6221   -1.4478    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4406   -0.6112   -1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3017    0.1748    0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  1  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  6  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  6  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  1  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
85724

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
15
10
20
14
12
11
4
6
9
19
13
17
18
16
3
7
5
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <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>
00014EDC0000000F

>  <PUBCHEM_MMFF94_ENERGY>
77.1947

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.277

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17749109993199710355
10922049 32 16559032701019644574
11031198 65 15051736395483514204
12119455 92 17632570531189650100
12138202 97 15267054899970004428
12251169 10 18409444799821506506
12423570 1 10947334204362871342
124424 183 15791444933613642551
13296908 3 14634875270499848497
13571099 22 17385444319253057843
13581323 91 18411980260528670903
13675066 3 17530966882444575697
13705890 14 8502368927881993056
14115302 16 11458426821378517600
14252887 29 16950565467397613704
14350558 41 12252169758786067656
14911166 2 12031792504558574568
14943859 89 15913322511849954538
15375462 478 18410288107896702141
15501101 241 17749106686449354524
15775835 57 18201999962584097920
16945 1 17603305968391105214
17844478 74 17095512977365063812
18186145 218 13254795737352121824
200 152 18409719686946236639
20279233 1 16008749121608301867
20281407 28 15140679172119107256
20645477 70 17095234817739609123
20820808 20 11815891262840424894
20871998 22 17749946640477131210
21501925 9 18040715878875934435
22485316 2 12901546861988708840
23402539 116 18272922843869540383
23557571 272 16988576688551231113
25 1 13614521870174702374
265663 24 18131627893801215751
2748010 2 17679562477414178606
276578 36 16702020863933814358
296302 2 16443350904986305292
3060560 45 13039188082703579920
4047638 21 13110962041554210434
57812782 119 17095241432273684905
633830 44 13470692554990225675
74978 22 12901841544511983485
81228 2 15431149163331013772

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
6.52
1.27
1.12
4.36
0.07
0.32
-0.13
-2.06
-0.45
-0.03
-0.1
0.05
-0.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
594.398

>  <PUBCHEM_SHAPE_VOLUME>
158.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
