110914
 OpenBabel05082101313D

 35 35  0  0  1  0  0  0  0  0999 V2000
    3.6338    2.0853    0.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9240    0.5565   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352    0.1102   -1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5608   -0.2317   -0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3210   -1.1975    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9632   -0.8598    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591   -0.3362    0.2514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2869   -1.5328   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5975    0.7615   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0680   -0.4925    1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614    1.8837    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166   -1.8490    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6728    0.4455   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446   -0.4514   -1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558    1.1082    0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9029    0.7104   -0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530    0.8886   -1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3470   -0.7646   -1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5470   -2.2497    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -1.0940    1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4031   -0.6696    0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394   -2.3131   -0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128    1.7796   -0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638   -0.5919    1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3213   -1.4719    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8794   -0.2084    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2427    2.2858    1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596    1.7774    1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2729    2.6311   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966   -2.8694    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120    1.3039   -0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7100    0.0260   -1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5888   -1.5011   -1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575    0.0360   -1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652    1.2512    1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  1  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  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
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
110914

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
23
11
6
9
17
26
15
24
8
18
21
2
5
10
3
16
19
22
12
14
13
7
25
20

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
12 -0.15
13 -0.15
15 0.45
22 0.15
23 0.15
3 0.14
30 0.15
31 0.15
35 0.06
4 -0.14
5 0.14
6 -0.14
7 0.06
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
3 2 10 11 hydrophobe
6 4 6 8 9 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0001B14200000017

>  <PUBCHEM_MMFF94_ENERGY>
44.3074

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18339630209298467694
11401426 45 9799685974613120431
11543360 7 16773219807903983269
11769659 78 8502379944346467684
12173636 292 18272925055223881375
12251169 10 18113908156530037291
12346645 44 18411976953630673875
12491281 212 18412260653226461667
12932764 1 18040704853737278622
13571099 22 10375872986938439642
13583140 156 16082188814320386724
14144814 61 18335977593169316449
14943859 89 17489868228545987047
15239154 128 18413671305238841305
15309172 13 18335415751523471639
15775835 57 18260544537468623534
16945 1 18338504253573192918
17834072 14 9583517590292646619
17834072 32 18126285242823417785
18186145 218 18412258420001697324
19026448 5 16989120967711916143
19784866 240 15338571431677278662
200 152 7925915867843930203
201361 129 18269556027105660019
21503847 285 18342463586544842240
21652331 79 18413388743930992353
21864079 5 18341607084103389913
22485316 2 7997966873349232971
22854114 111 18259979362505826090
22854114 59 18259983777784953897
23402539 116 17988067920964680214
23557571 272 18125728026592781662
23559900 14 18342174484602817742
4047638 21 18413670214601770254
474 4 18188769573564237564
4990 188 18060142007292208534
633830 44 18272369733132384269
7364860 26 18336816491094282282
76465 3 8790615792492658672
81228 2 17754449376325854650
9882013 296 17240490203857924043

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
7.97
1.8
1.05
0.9
0.31
0.12
2.66
-0.71
-0.35
-0.29
0.06
-0.07
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
612.46

>  <PUBCHEM_SHAPE_VOLUME>
176.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
