112446
 OpenBabel05082101313D

 29 28  0  0  0  0  0  0  0  0999 V2000
    3.4948   -2.1126   -0.1710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6791    1.9838    0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002    1.9971    0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9380   -0.1944   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3566    0.6839    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -1.4350    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038    0.8452    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191   -0.0282   -1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0839   -1.2119    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960    0.8071   -1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858   -0.1204    0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9077   -1.2146    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642    2.2399   -0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968    2.7863    0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552    2.9443    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657    1.9816    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3831    0.4591    1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1009   -1.7641    1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049   -2.2616   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6016    0.9090   -2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0644   -0.0596   -2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4840   -0.8453   -2.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2144   -0.4207    1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6453   -0.9311   -0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5264   -2.1295    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5385    0.2198   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819    0.3998   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8384    1.8207   -1.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003   -0.0863    1.9030 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  5  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  3  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  3  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
112446

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
20
58
16
54
21
7
57
6
4
62
45
29
18
17
48
8
47
52
35
5
59
44
43
23
12
13
56
15
55
31
30
19
50
49
60
22
24
36
39
34
51
41
53
63
61
2
3
26
28
40
33
37
11
38
46
25
42
9
10
27
32

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.56
10 0.14
11 -0.09
12 0.49
17 0.15
2 0.14
29 0.15
3 0.14
4 -0.28
5 -0.29
6 0.14
7 -0.28
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <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>
2

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0001B73E00000014

>  <PUBCHEM_MMFF94_ENERGY>
9.68

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.394

>  <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18411419496777043322
14128692 85 18261399893069561192
14251705 54 18410295838785639626
14350558 41 18261393385782475706
14817 1 15746139938790165244
18522851 268 17603860147852711239
19766037 51 18187943788491366531
20201158 50 18190175870162638219
20645477 70 18264196084314799127
20671657 53 17603863382332090046
20871998 184 17916302736510591796
20871998 22 18412544327231819640
22802520 49 18042946801070391773
232386 152 18270966735010461428
23380061 451 18337960115723993765
23500284 5 18340489962956381987
23532345 11 18270669866644284528
23557571 272 17386272307370163981
4416823 128 18411421691573961882
5262128 65 16588307219404656399

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.97
5.9
2.15
1.22
1.83
0.03
0.58
-4.6
-0.52
-1.04
-0.35
0.23
0.17
0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
453.941

>  <PUBCHEM_SHAPE_VOLUME>
149

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
