170284
 OpenBabel05082101313D

 30 29  0  0  1  0  0  0  0  0999 V2000
   -4.8849    0.0609    0.2362 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458   -0.0214   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295   -0.5926   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569   -0.5433   -0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3988   -0.0430   -0.3994 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9955   -0.1173    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928   -0.7129    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585    1.4853   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    1.4093    0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4062   -0.6454    0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7853   -0.2796    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491    1.0704   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614   -0.3352   -2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0141   -1.6861   -0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242   -0.3620    0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603   -1.6385   -0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326   -0.1829   -1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7114   -0.3050   -1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632   -0.5279    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913   -0.5029    1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3417   -1.8014    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798    1.8634   -0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8761    1.9653   -1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727    1.8293    0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4893    1.7316    1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056    1.8765   -0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690    1.8083    0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528   -0.3563    1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1191   -0.2552    0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4253   -1.7387    0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  6  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
170284

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
25
19
46
11
43
2
39
41
23
21
37
38
45
4
34
42
9
17
26
10
36
32
44
27
16
6
33
40
29
12
14
13
18
5
8
3
28
22
7
15
31
30
20
24

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
11 0.36
7 0.2

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 8 hydrophobe
3 2 4 6 hydrophobe
3 3 5 7 hydrophobe
3 6 9 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0002992C00000019

>  <PUBCHEM_MMFF94_ENERGY>
11.4066

>  <PUBCHEM_FEATURE_SELFOVERLAP>
26.007

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 17531254984513639133
11031198 65 14692577614939866334
11062470 55 18131637785633001407
12119455 92 17917988365303554999
12251169 10 18342734131119642510
12616999 72 8286202760271195744
12932764 1 18201718436088982966
15775835 57 14549015481539803066
177051 138 17530964683131228210
17834072 8 14707197817340074879
20279233 1 18343590641892800503
20523700 14 8790879705448128016
20528008 55 18272934942402126703
20645477 56 11239990157544611762
20724930 37 18272931622218359594
21293036 1 10447929468632617831
22169311 14 18335983150941556186
23402539 116 18409439285468594607
23532345 12 17095526175683598077
42 15 18113335293243594066
449060 50 16559035999733934247
449060 62 17489875959407979096
4990 188 9007064556277491137
522135 26 11819271169873345415
5374978 207 18408324393061946841

>  <PUBCHEM_SHAPE_MULTIPOLES>
221.39
8.65
1.15
1
3.18
0.47
0.15
-0.76
-2.72
-0.33
-0.08
-0.51
-0.05
0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
402.042

>  <PUBCHEM_SHAPE_VOLUME>
140.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
