109640
 OpenBabel05082101313D

 29 30  0  0  0  0  0  0  0  0999 V2000
   -2.8909   -1.1025   -0.1875 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580    0.4503   -0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908    0.3111    0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707   -0.0517    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716   -0.8389   -1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7923    0.8388   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186    0.9449    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890   -1.3861    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211    0.6077    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6159   -0.7451    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431   -1.7210    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000    1.5905   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5147    1.2251   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8052   -0.1233   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9407    1.2493   -1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235    1.2529    1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362   -0.4378    1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743   -0.7522   -2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793   -1.6983   -0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909   -1.0506   -1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8062    1.7762    0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2683    0.0654    0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4010    0.9829   -0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4158    1.9910    0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132   -2.1817    0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9168   -2.7737    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432    2.6466   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841    1.9719   -0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8156   -0.4685   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 18  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
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
109640

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.62
10 0.31
11 -0.15
12 -0.15
13 -0.15
14 0.16
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.14
4 -0.14
7 -0.15
8 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 2 5 6 hydrophobe
6 1 9 10 12 13 14 rings
6 4 7 8 9 10 11 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>
0001AC4800000002

>  <PUBCHEM_MMFF94_ENERGY>
36.2797

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18261668182111960933
10608611 8 18342172314927084040
11132069 177 18408881836782943992
11206711 2 18337659880599153157
11543360 7 16558171808984679677
12119455 92 13695860454562973394
12251169 10 7997963562135156582
12346645 44 18261390022743948819
13380535 21 18339083670842547379
14325111 11 18409445864831023080
14897335 6 18333447625730695882
14911166 2 18412257363513595349
14943859 89 18334295370480455194
14993402 34 18040995154687101349
15219456 202 18131073723008763462
15375358 24 18201718487918584464
15775835 57 18040433278707618872
16945 1 18337379518008468115
18186145 218 18341056216050987316
200 152 16415484835521992146
20201158 50 18060425728963946158
20279233 1 18060422430481725794
20300324 65 18342737450744259957
20361792 2 14189570819340937370
20645476 183 17894631491186981098
20645477 56 18409450319060437488
20645477 70 17560528317867686854
20871999 31 18270959154187514351
21501502 16 18265606577196741059
231179 274 17313376795002744093
23402539 116 18411410731360676508
23402655 69 18201717319065260685
23463225 33 18189041006638066802
23557571 272 18268719483535669478
23559900 14 18343585136451192918
2748010 2 17905878533292983843
4028521 119 18409445873341966460
474 4 16806454802360670772
4990 188 18131350782489958102
57096353 35 18336533980666053831
69090 78 18131067160261935438
7364860 26 18194395598527989034
9709674 26 18342183297290380790
9981440 41 16958737300368367156

>  <PUBCHEM_SHAPE_MULTIPOLES>
283.13
7.58
1.58
0.87
3.99
0.21
0.08
-2
1.84
-0.63
-0.03
0.53
0.08
0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
602.889

>  <PUBCHEM_SHAPE_VOLUME>
158.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
