111547
 OpenBabel05082101313D

 30 31  0  0  0  0  0  0  0  0999 V2000
    3.7397   -1.4303   -0.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4649   -1.1399    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8093   -0.4533    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990   -0.1431    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923    0.8742   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9040    1.8472    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5205    1.2510    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5639   -1.7745   -1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542   -2.2704    1.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319   -0.6040    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5748    2.1334    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1095    0.2832   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811    1.6525    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4712   -0.2260   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595   -0.2674    1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6507   -1.1171    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9750    1.2973   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9661    0.7290   -1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0934    2.1761    1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9549    2.7341   -0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6728   -1.0174   -2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685   -2.3589   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4221   -2.4529   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1351   -2.9212    1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022   -2.9118    0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786   -1.8631    2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253   -1.6733   -0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096    3.2082    0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7068    2.3590    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806    0.5238   -0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
111547

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 -0.15
11 -0.15
12 0.09
13 -0.15
14 0.42
2 0.14
27 0.15
28 0.15
29 0.15
30 0.06
4 -0.14
6 0.14
7 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
0001B3BB00000001

>  <PUBCHEM_MMFF94_ENERGY>
38.4892

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.317

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18193839245232318922
11578080 2 16843024584759216347
12423570 1 16543523784909979645
12932764 1 17844256348089740320
13024252 1 17821447963130067027
13140716 1 18339927124693209400
13380535 76 18339924792584190975
14115302 16 17894921749223885254
14713566 1 18201711826107797457
15279308 51 18271521008786904246
16945 1 18412265029940619297
17990270 104 18193554691012048400
18511873 20 18412825767901441689
193761 8 18193840563819232584
19973954 147 18192151709653289449
20511035 2 18270120252406061260
20645476 183 17823159876669357254
20871998 184 18272092673197340006
21501502 16 18268148832362930093
21524375 3 18267304236209190629
22802520 49 18338239391540207977
232386 152 18410015442319843964
2334 1 18194965377178295200
23402539 116 18129931278830036957
23419403 2 16468035009723369209
23463225 33 18409731720990795750
23552423 10 18118685654173719156
23559900 14 18340204086745994370
25 1 17972865974520861957
2748010 2 18194964264671008764
34934 24 18410284805525722448
598444 67 18259993686327506875
69090 78 18201712947131158975
7364860 26 18197780101561109680
74978 22 18334010635555014456
81228 2 18264477559128012201
8809292 202 18334862731249439882

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
4.87
2.41
0.85
3.1
0.09
-0.09
-0.95
-0.16
-0.5
0.13
-0.4
-0.41
0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
597.796

>  <PUBCHEM_SHAPE_VOLUME>
158

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
