70520
 OpenBabel05082101303D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -4.0201   -0.5595   -0.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7135    0.1553    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462    0.0741   -0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6130   -1.0147    1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5177    1.4719    0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7921    0.0052   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064    0.2185   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5020    1.1802   -0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703   -1.2316   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8289    1.1167    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972   -1.2952    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265   -0.1209    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591    0.9254   -1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551   -0.8036   -1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300   -0.9843    1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778   -1.0002    1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843   -1.9757    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4918    2.3348    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512    1.6404    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017    1.4729    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652    1.0388   -1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496    2.1494   -0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8129   -2.1522   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973    2.0309    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1628   -2.2588    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4597   -0.1705    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  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  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
70520

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
5
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.15
11 -0.15
12 -0.15
2 0.06
21 0.06
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 0.14
6 -0.14
7 0.45
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 4 5 hydrophobe
6 6 8 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0001137800000002

>  <PUBCHEM_MMFF94_ENERGY>
32.8841

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334857225380824284
11062470 55 18186799188470542125
12162725 195 18342177739101299352
12251169 10 18410287021676197050
13380536 127 15123517951799456299
14115302 16 12757153471727627912
14144814 61 18412546479068301016
14325111 11 18410291406489581773
15375462 478 18131063805781642348
15775835 57 17561079241522119808
16945 1 18339656602025508400
18186145 218 18186796938208417933
200 152 18272079496612228767
20201158 50 18260830392826841938
20279233 1 17530685411567595074
20281407 28 17167867430805006330
20528008 55 18260545649358802947
20559304 39 18131069325125847488
20645476 183 11891344139915545945
20645477 70 18338229376093724991
20871998 22 18054790577390389502
21028194 46 16773796974362710510
21501502 16 18339648819524013368
23402539 116 18410001135894570285
3248919 1 18259995867854245460
369184 2 18411703171014288809
57812782 119 18187079559656481879
581208 293 18335135414633732878
69090 78 18260824930135057835
74978 22 13190352291459271063
8030462 33 18340219530493706292
81228 2 16081925910898517148

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
5.83
1.41
0.95
1.46
0.08
-0.09
-0.49
-0.16
-0.47
-0.22
0.33
0
-0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
491.953

>  <PUBCHEM_SHAPE_VOLUME>
140.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
