529346
 OpenBabel05082101313D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -1.6527    1.4476    0.0230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303    0.1014    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7994   -0.6841    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459    0.1954   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168   -0.5670   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459   -0.4558   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608    1.5832   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5495   -2.1894   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009    2.1553    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149   -0.8182    1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822   -0.7684   -1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3755   -0.4271    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3985   -0.4053   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141   -1.6450   -0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    2.2117   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289   -2.5138   -0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5151   -2.7087   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0057   -2.5358    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217    3.2335    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776   -1.4993    1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9864    0.0834    1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7821   -1.3104    1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7495   -1.2597   -1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396   -0.5344   -2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
529346

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 0.14
11 -0.3
14 0.15
15 0.15
19 0.15
2 0.17
23 0.15
24 0.15
3 0.14
4 0.03
5 -0.15
6 -0.17
7 -0.15
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 8 hydrophobe
6 1 2 4 5 7 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000813C20000000B

>  <PUBCHEM_MMFF94_ENERGY>
34.4869

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18271798017145326402
12716758 59 18053384292874114974
12932764 1 17895482418834521852
14128692 85 18337402628784408716
161256 15 18268432510694910268
16945 1 18266741281406836077
17990270 104 18124599931646394799
20645477 70 17907293605096256319
20653091 64 18265053711478351704
20715346 28 17775279435403865982
20871998 184 18201433649386551286
20871998 22 18342182210146534070
21040471 1 17762338015951832908
21501925 9 18196641002992555931
23552423 10 18115875263835289373
23559900 14 17983297020323089894
2748010 2 18339354270766989629
5902787 121 18263356056977621339
7364860 26 17912087453647999297
81228 2 18341049593116646905

>  <PUBCHEM_SHAPE_MULTIPOLES>
221.39
4.39
2.08
0.89
0.27
0.58
0.02
-2.68
0.04
-1.08
0.02
0.79
-0.25
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
450.699

>  <PUBCHEM_SHAPE_VOLUME>
129.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
