101306697
 OpenBabel05082101323D

 42 43  0  0  1  0  0  0  0  0999 V2000
   -1.9548   -0.7230   -1.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932    0.1198    0.2357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3602   -0.0163    0.8120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1339    1.2475   -0.8175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8513    1.4336    0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038    2.2286   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0544    0.5072    1.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5822   -1.2054   -0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400   -0.8334   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511    0.4811    1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    1.9761   -1.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640   -1.3285   -0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9621   -0.5723    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7583   -0.2771    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3097   -2.3109    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4376   -0.7273   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428   -0.4421    1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6260    0.8616   -1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039    1.8099    1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9129    1.6715    0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032    2.6362   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5818    3.0770    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984   -0.2055    2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8103    1.4921    1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1494   -1.3930   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -2.0381    0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1032    0.3301    1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671    1.4597    0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884    2.5758   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406    2.6720   -2.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7755    1.2837   -1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057   -2.0943   -1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819   -0.1706    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4683   -0.9687   -0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9020    0.6535   -0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530   -2.8565   -0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3618   -2.4500    1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740   -2.8327   -0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732   -1.2554   -1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8662    0.2127   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642   -1.5033   -0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9378   -1.0004    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 39  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  1  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  1  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  6  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
101306697

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
5
6
7
1
8
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
12 -0.29
13 -0.28
16 0.14
32 0.15
39 0.4
8 0.14
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 9 14 15 hydrophobe
5 2 3 4 5 6 rings
6 2 7 8 10 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
0609D14900000005

>  <PUBCHEM_MMFF94_ENERGY>
68.7342

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

>  <PUBCHEM_SHAPE_FINGERPRINT>
10989021 7 18260271871232804620
11132069 177 17845925312415188074
12011746 2 18202281364282568581
12138202 97 18046334249923316348
12423570 1 18120963636065849361
13024252 1 14996576044575279401
13288520 33 18343024342234127414
14115302 16 18338239366218972343
14181834 199 17682098208556713140
14614273 12 18266455404135951062
14993402 34 18186239523929764303
15001771 113 18336552719413083233
15219459 52 18118123799515962630
16945 1 18411422778068630504
17804303 29 18272938202160952722
17844478 74 18343863320728782410
18175812 5 18273210928236618274
19868273 325 18260831445315433996
200 152 16988549187432211151
20361792 2 17894347786984664868
20525323 117 18187931608269660756
21501502 16 18195242209437881298
22112679 90 18265636375506118021
22344851 262 18337681797416532825
22721475 48 18343866614789499666
23388829 49 18338518671873357692
23402539 116 18334568019194215238
23419403 2 16828044760706235449
23557571 272 18341337682849213724
23559900 14 18342452643374029312
2748010 2 18197488743521421763
3286 77 18060131038383285456
6333449 129 18268426837132627057
7364860 26 18122347036479087417
81228 2 18263085431188364729
8809292 202 18412545426727986874

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.45
2.11
1.21
2.59
0.34
-0.01
-2.23
0.21
-0.81
-0.38
0.13
0.33
-0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
665.102

>  <PUBCHEM_SHAPE_VOLUME>
187.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
