107099
 OpenBabel05082101313D

 33 33  0  0  1  0  0  0  0  0999 V2000
    5.0461    1.6291    0.0375 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    0.0883    0.4590 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6577    0.8252    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782   -1.2201   -0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524   -0.0794   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846   -2.1384   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8838    0.6016   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694   -1.4178   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883   -0.1861   -0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1238    0.9502    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2492    0.4493   -0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2098    0.2553    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5547    0.9249    0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796   -0.6820    1.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9148   -0.1536    1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7766    1.3333   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705    1.6096    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062   -1.7440   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381   -1.0062   -1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088   -2.6302    0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8665   -2.9289   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380    0.7501    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727    1.5998   -0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -2.0781   -0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656   -0.2152   -1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0016   -1.2301   -0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4581    1.1520   -1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6836    1.5237    1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6734    1.5914   -0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3530    0.1771    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9642   -1.0766    1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6627   -1.5351    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1817   -0.1633    2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  1  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
107099

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
73
49
88
61
32
19
45
6
76
43
78
5
74
64
58
75
23
18
82
84
55
59
2
69
62
51
72
8
40
60
38
47
3
30
53
17
87
71
42
77
24
25
11
85
56
7
12
26
67
35
91
16
4
31
21
65
37
41
39
13
80
50
46
9
15
27
90
14
33
28
79
22
34
36
29
10
70
52
57
44
20
66
81
54
89
48
68
86
63
83

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.56
10 0.36
11 -0.29
12 -0.28
13 0.14
14 0.14
2 0.2
24 0.15
27 0.15
3 0.14
5 -0.28
6 0.14
7 0.14
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 12 13 14 hydrophobe
6 2 3 4 5 6 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0001A25B00000031

>  <PUBCHEM_MMFF94_ENERGY>
12.7468

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18341891870367692078
12236239 1 17632577141445005285
13214271 11 18260545649917829437
13237642 15 18113903783789074001
13760787 19 17846211176806095615
13760787 5 18272359841833192695
14252887 29 18041002808329235777
15219456 202 18333734610897382563
15375358 24 18187081733226574747
17834072 33 17846207878582331631
18785283 64 17751373995248307237
19784866 170 18334013895519744109
20279233 1 17967817128821247883
204376 136 18410574019690823422
20645477 70 18272084933724710903
21079973 296 17749114404563724731
22485316 2 18335138670572487979
22854114 59 18408041814494717457
23048698 100 17989207006347437467
23402539 116 12179835109297888751
23402655 69 18130784555587298637
23532345 42 17312827082138671959
23557571 272 16951128357010619991
23559900 14 17459198390892478290
3071541 37 18410013222143693574
4047638 21 18333731317068598254
42630746 31 18342454820848796542
449060 50 18408321086063606157
449060 62 18343299262800340686
5104073 3 18261394391153048393
522135 26 17988641861438874614
81539 233 18334572439121692782
90127 26 18270410386463932969

>  <PUBCHEM_SHAPE_MULTIPOLES>
283.13
10.83
1.6
0.86
6.07
0.51
0.05
-4.31
1.28
-1.76
0.01
0.65
0.08
0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
556.017

>  <PUBCHEM_SHAPE_VOLUME>
166.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
