44149601
 OpenBabel05082101323D

 34 35  0  0  1  0  0  0  0  0999 V2000
   -3.4739    1.6963    0.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635    0.7433   -0.8059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1287    0.7617    0.3033 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2602   -1.4817   -1.0011 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8957   -0.6164   -1.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004    0.6501   -0.4168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5840   -0.6984   -1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659    1.0085   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0182   -1.6408    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521   -0.4777    1.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6383    0.8014    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.3612    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881   -0.1098    0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220   -2.9976    1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381    1.5405   -1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1081    1.6654    0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094   -2.4461   -1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8394   -1.1706   -1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964   -0.4101   -2.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966    1.4697   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613   -0.5074   -2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4284   -1.3041   -0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0671    1.0321   -1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1907   -0.4133    2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042    0.0462    1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8822    2.3647    1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0049    3.1547   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    2.6257    0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855   -0.0030    1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.0202    0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6495   -1.1275    0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871   -3.5828    0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2961   -2.9503    2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662   -3.5258    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  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 11  1  0  0  0  0
  6 20  1  6  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
44149601

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
8
6
7
11
4
10
1
12
9
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 -0.29
11 0.45
14 0.14
24 0.15
25 0.06
3 0.14
4 0.14
6 0.06
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 8 12 13 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>
2

>  <PUBCHEM_CONFORMER_ID>
02A1AB6100000008

>  <PUBCHEM_MMFF94_ENERGY>
48.8517

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18335701585569896585
10702982 57 18410282631765972354
10922049 32 18339936968795187673
12326174 3 18124041121999079935
12423570 1 15534118229883010198
12491281 212 18271523216532261724
13024252 1 12181769167288487246
14713566 1 17610595867801043538
14817 1 11180702407336612327
15490181 8 18339079397128567742
15775835 57 18411419513973054920
15906896 17 18196093458849597855
16945 1 18190727653174657414
18511873 20 18271519819524139664
19837323 101 18127132089534050365
20511035 2 18270127953767661332
20653085 51 18059585727433514692
21524375 3 18342454850586675813
22344851 341 18341336604337908923
23402539 116 18053089903068077599
23419403 2 17336246662620193718
25 1 18200893789203953188
305870 269 18335700486142729777
369184 2 18048303733321039244
430814 3 18343293747872486977
5084963 1 18266717221052616276
528862 383 18194114119102881947
528886 8 17489867102990255581
68250623 7 18272364299809207974
68419 9 17914018024504994311
7364860 26 18121502345524376475
81228 2 17755587388003081002

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
3.64
2.48
1.32
0.03
1.06
0.26
-2.93
-0.66
-0.33
-0.87
-0.04
0.44
-0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
588.315

>  <PUBCHEM_SHAPE_VOLUME>
160.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
