66327
 OpenBabel05082101303D

 30 31  0  0  0  0  0  0  0  0999 V2000
   -0.3566   -3.3853    0.3669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5197    1.5455    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1028    2.1170    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5382    0.0480    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1330    1.3480   -0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5761   -0.7312   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1960   -0.1295   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1061   -0.8517   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253   -0.2123   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179   -0.1586   -1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6437    0.3154    1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449   -2.2496    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2734    0.4439   -1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992    0.9181    1.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140    0.9824    0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1676    2.0767    0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9311    1.7152   -0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485    2.0815    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1195    3.1722   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5557   -0.3389    0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2676   -0.1081    1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418    1.7948   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4164    1.5042   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349   -0.6851   -1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6247   -1.7847   -0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854   -0.5740   -2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175    0.2720    2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9079    0.4943   -1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423    1.3376    2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6915    1.4518    0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  2  0  0  0  0
 11 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
66327

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 -0.15
11 -0.15
12 0.49
13 -0.15
14 -0.15
15 -0.15
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
5 0.14
6 0.14
7 -0.28
8 0.04
9 0.03

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 2 3 4 5 6 7 rings
6 9 10 11 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0001031700000002

>  <PUBCHEM_MMFF94_ENERGY>
31.6529

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18411978027563071109
10608611 8 18059851809332033904
11132069 177 18334296452981382565
12346645 44 18410293579890622569
13538477 17 17896314895191938506
13764800 53 18334867150754781433
14614273 12 18188198802585848061
14648413 74 17759238492873235203
14787075 74 17986666168299091857
15219456 202 17775284975948796012
15309172 13 18334013891203534817
15775835 57 18341331110905698489
16945 1 18337388360982114070
17357990 137 17968100811184432020
18186145 218 17917718980469852280
200 152 15430029989580397737
201361 129 18125168130081325129
20510252 161 18341898536420731761
20645477 56 18410575132572734184
20671657 1 18053380990149791883
21501502 16 18123186801886148187
21524375 3 18342454798835896415
22802520 49 17774168898584816524
23402539 116 18341037614484162788
23419403 2 16976808550879573855
23526113 38 17774460316679888518
23557571 272 17979365479820633388
23559900 14 18272092700132838004
23598294 1 18044934816724612842
25 1 17917156004820506148
2748010 2 18263081015850987447
276578 36 18334576815413701714
305870 269 18264481806497045066
350125 39 18120657933378802607
43471831 8 18335136462669485435
458136 41 18194140541757491859
57177213 63 18265055743250908149
633830 44 18202283559185404349
6442390 28 18340783593144513147
7364860 26 17981040817223440039
77492 1 17458339792717254542
81228 2 18049434035248016115

>  <PUBCHEM_SHAPE_MULTIPOLES>
303.71
6.03
2.36
1.07
0.38
1.89
-0.03
-3.21
-0.2
-1.23
-0.36
0.76
-0.15
0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
641.059

>  <PUBCHEM_SHAPE_VOLUME>
166.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
