109301
 OpenBabel05082101313D

 33 34  0  0  1  0  0  0  0  0999 V2000
   -1.6185   -3.3304   -0.1403 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735   -0.4060   -0.3079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1102   -0.3178    0.8999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9390    1.2263   -1.0183 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3885    0.5503   -1.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5298   -0.7651    0.4456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9806    0.1110   -0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192   -0.1041    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6812    1.9456    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2459    1.1447    1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628   -1.0295    1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468   -0.2380   -1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062    3.4128    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795   -2.1998    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482   -1.4293   -0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020   -0.9223    1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2887    1.9093   -1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489   -0.0151   -2.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1151    1.3420   -1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338   -0.5963    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1228   -0.4855   -1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9545    0.5629   -0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    0.9282    0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112    1.4942    2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495   -2.0789    0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8423   -0.9416    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848   -0.7753    2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708   -1.2339   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2901   -0.0936   -0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    0.5016   -1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2705    3.9470   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6755    3.7868    1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515    3.6536    0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  3  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  6  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  1  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  6  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  1  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  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
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
109301

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
2
5
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
10 -0.29
13 0.14
14 0.36
24 0.15
3 0.14
4 0.14
6 0.2
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
0001AAF500000003

>  <PUBCHEM_MMFF94_ENERGY>
39.7282

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17692805995632740881
12423570 1 10815889951272820645
13024252 1 14346090680358293044
13380537 58 18051717472027856060
14128692 85 18046637968625369230
14713566 1 18115570565928016312
14817 1 13171012848310274294
15490181 8 17758681044514515803
16945 1 18411415081518877960
19837323 101 18196369208629537312
20645477 70 17332523982990892455
22112679 90 17835845049624430881
23402539 116 18197191699240647709
23419403 2 17180479030970540468
23557571 272 18340761646014267016
2748010 2 18126553746396676128
305870 269 17259333376368405984
3250762 1 17977648038257598069
369184 2 18337381622442261752
430814 3 17617940231791651760
7364860 26 17476930519929717587
81228 2 18272652324700332561

>  <PUBCHEM_SHAPE_MULTIPOLES>
283.13
3.36
3.03
1.3
3.47
2.08
0.07
-1.19
0.12
-2.34
-0.24
0.34
-0.3
-0.43

>  <PUBCHEM_SHAPE_SELFOVERLAP>
587.629

>  <PUBCHEM_SHAPE_VOLUME>
159

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
