778574
 OpenBabel05082101313D

 31 31  0  0  0  0  0  0  0  0999 V2000
   -2.0102    0.1725   -0.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007   -0.9672    1.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4180    0.1789   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1215    0.9822   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4166   -1.0420    0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6268    1.0647   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378   -0.5377    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317    0.1587    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -0.7006   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782    0.2151    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8623   -0.9016   -0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1398    1.1669    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2383   -0.9552   -0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5157    1.1132    0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0649    0.0521   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4981   -0.1885   -1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1345    1.8376   -1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984    1.3852    0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4062   -1.5169    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2644   -0.7717    1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7302   -1.8213    0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5606    0.5093   -0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6505    1.9263   -0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6035    1.4407    0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2436   -1.5844   -0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179    1.0673    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701   -1.7117   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7278    2.0003    1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670   -1.7811   -1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597    1.8975    0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1362    0.0104   -0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
778574

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
34
23
2
13
22
31
21
32
18
3
26
35
20
8
33
17
10
36
11
14
28
4
7
15
19
30
16
9
12
6
29
5
27
24

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 -0.18
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
4 0.28
7 0.71
8 0.03
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 5 6 hydrophobe
6 8 11 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000BE14E00000022

>  <PUBCHEM_MMFF94_ENERGY>
49.301

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 13767931213139854638
11287383 113 18412826914573281226
114248 4 18413670218511615734
11471102 20 18131353016611436592
12236239 1 16056883524147515167
12815109 37 12607401091889076141
12916748 109 18186522081449476945
13081056 2 18411416206774280156
13533116 47 17968931985887430506
13760787 5 16917073269326110875
14123238 8 18410291423548014727
14573314 32 18408606945969830414
15242439 84 18410576175590066342
15375358 24 18409167727265570898
17834072 33 17775281698582592846
17834076 25 16443347568260874853
17844677 252 18343308080268329921
18186145 218 18335975406972992509
187816 3 15697997440442936815
200 152 17132114636784409971
20279233 1 18409172121164846754
20645477 56 18334855047500056725
20645477 70 18131355163995338998
221357 26 18130783430427829457
22289505 5 18273210881271955632
22646028 1 15195569000264793106
23402539 116 18333725832305788231
23402655 69 17988923366290419708
23536379 177 17775003466812586093
23559900 14 18334014986752725570
2916195 48 18336819887732762536
29717793 49 16128665132789029012
300161 21 17060329743368725012
3268164 11 17822279198284185959
351380 180 18411697690335533621
3545911 37 18259705583889048175
4047638 21 18334856117500742880
4072396 5 18200580442261122898
42788 4 18413670210195994285
4990 188 18411139117175352574
522135 26 17988923362543974670
5281201 14 18343024367761286380
542803 24 17967252009328944108
77779 3 18343020003704968975
8272917 22 17917716747277009854

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
12.83
1.24
0.88
4.91
0.09
-0.07
2.13
1.51
-0.16
-0.06
0.13
-0.08
1.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
603.999

>  <PUBCHEM_SHAPE_VOLUME>
172.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
