2482
 OpenBabel05082101303D

 29 29  0  0  0  0  0  0  0  0999 V2000
    1.3465    0.7951   -0.6580 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9334    1.4898    1.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6297   -1.0737   -0.3819 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    0.1000   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224   -0.9982    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6834    1.2688   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3442   -2.1819    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908    0.4333    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766    0.9692    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613    1.2697   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487   -0.8852    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3315   -0.5636   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0456    0.7657   -0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3330   -1.3890    0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6692    0.4587   -0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617   -0.3213   -1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -1.3607    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034   -0.6001    1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129    1.7719    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251    2.0050   -1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1603   -2.6259   -0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3946   -1.8777    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1789   -2.9546    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437    2.3052   -0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748   -1.5320    0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8150    1.4189   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5431   -2.4267    0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8379   -2.0369   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3547   -0.4754   -0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2482

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
11 -0.15
12 0.1
13 -0.15
14 -0.15
2 -0.57
24 0.15
25 0.15
26 0.15
27 0.15
28 0.4
29 0.4
3 -0.9
6 0.28
8 0.09
9 0.63

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
1 3 donor
1 7 hydrophobe
6 8 10 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
000009B20000000F

>  <PUBCHEM_MMFF94_ENERGY>
41.3659

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18342170016982398063
10465860 250 18059569153339270864
11031198 65 13551460488585818352
11769659 78 18410575076384419756
12032990 46 18262802994613570899
12186901 62 17531239535679676031
12251169 10 10807944747138050244
12670543 26 18262224574483355551
13549 16 18040435464687626148
14123255 52 8430012262840263686
14350558 41 18410579474678798790
14993402 34 17023178366563486197
1798214 20 18408323259649672526
18186145 218 15357707387596927276
200 152 18272932717297805198
20281407 28 18341055223623333224
20281475 54 18341618139311955195
20369508 70 18059570338439001576
20645477 70 18334577953775363310
20671657 53 18336271150305827380
22485316 2 18271525393906386652
23402539 116 18410851041066127357
23403322 49 18340487764202482782
23559900 14 18411694371090776424
3286 77 17988638636108397649
4990 188 17240481437645082547
5374978 207 11743846858509912903
633830 44 16153717491831391524
7364860 26 18265332992070119920
76465 3 18059282253813785727
81228 2 16986054305497542800
93112 12 18114467850349700100
9709674 26 18260835937930476802

>  <PUBCHEM_SHAPE_MULTIPOLES>
271.39
8.19
1.86
0.9
1.95
0.44
-0.16
4.33
1.79
0.98
-0.11
0.22
-0.23
-0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
550.977

>  <PUBCHEM_SHAPE_VOLUME>
158.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
