109127
 OpenBabel05082101313D

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.8103    0.2320   -0.0046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0864   -0.4871   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699    0.3851   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3889    0.3682   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187   -1.4022    1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162   -1.4509   -1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304   -0.1476   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0665    1.7630   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5511    0.7091   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572   -1.5305   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328    2.6127   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3255    2.0828   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9535   -2.0252   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9859   -1.1093   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2721   -0.2844    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4790    0.9919    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4854    0.9874   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8676   -0.8274    2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1344   -1.7907    1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865   -2.2877    1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637   -2.0025   -1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283   -0.8656   -2.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4376   -2.1994   -1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268    2.2620   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0896   -2.3015   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096    3.6896   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699    2.7697   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492   -3.0912   -0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0202   -1.4374   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  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  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  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 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 24  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  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>
109127

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.62
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.16
2 0.14
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.14
8 -0.15
9 0.31

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
4 2 4 5 6 hydrophobe
6 1 7 9 10 13 14 rings
6 3 7 8 9 11 12 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>
0001AA4700000001

>  <PUBCHEM_MMFF94_ENERGY>
65.7018

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410855481613560780
11471102 20 18409444795716449805
11471102 22 18118701038820283995
11578080 2 17201609325648952241
12423570 1 18058732394656866623
12524768 44 18270123400833250031
13140716 1 18338797917645757080
14115302 16 17749687206982465791
14648413 74 18262519328882019809
16945 1 17906453586094960424
17990270 104 18335701714471702147
193761 8 18266459810978540652
20201158 50 18334856112736524131
20588541 1 18334297556576721105
20645476 183 16888395575243828502
20645477 70 18193265528508575943
20871998 184 17983574104766479406
21501502 16 18194405481183829312
22721475 48 18409453548458846272
2334 1 18122626316648128616
23388829 49 18341323483207324028
23419403 2 17037186097240784856
23463225 33 18410857633402738644
23552423 10 18267582588401532509
23559900 14 16830091695492866094
241688 4 18265895765681585840
2748010 2 18120938562067757268
34934 24 18339070510619491184
528886 8 18410852183083991379
63268167 104 18270121356370749417
7364860 26 18270678795781091488
81228 2 18121221978501665184
8809292 202 18187652374928613082

>  <PUBCHEM_SHAPE_MULTIPOLES>
283.13
4.29
2.58
0.83
0.41
1.02
-0.01
-1.49
0.03
-0.55
0.01
0.49
-0.32
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
612.326

>  <PUBCHEM_SHAPE_VOLUME>
155.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
