5454
 OpenBabel05082101303D

 59 62  0  0  0  0  0  0  0  0999 V2000
   -2.6533   -3.2426   -0.2187 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6703    2.9842   -1.3788 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6377   -3.8620   -1.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790   -3.7304   -0.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052   -0.3226    0.2478 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3055   -2.5090   -0.4894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278   -3.3343    1.4106 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1978   -0.3187   -1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087   -1.0072    1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417   -1.7474   -1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6526   -2.4345    0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1822    1.0394    0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427    1.6968   -0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7047   -2.0911   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740    0.9170   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476    1.4262   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500    0.6032   -0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3639    2.8416    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6020    1.2273   -1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885   -0.7779   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396    3.6231   -0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6328   -1.5272   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7447    0.4638   -1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446    3.4124    1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7578   -0.9079   -1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643    4.9577    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077    4.7390    1.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426    5.5123    1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6946   -3.4397    1.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4706   -4.1914    2.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060    0.2962   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    0.0691   -1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396   -1.0697    2.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2273   -0.4477    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091   -2.2917   -1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0792   -1.7241   -2.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2716   -2.9221    1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271   -3.0245    0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921    1.6456    0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009    1.0196    1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043    2.7695   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6942    1.7120   -1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1816   -2.2221   -1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621   -2.7208    0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8343   -1.0474   -0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -0.0883   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244   -1.2690    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6396    0.9283   -1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    2.8261    1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6609   -1.4695   -1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3834    5.5789   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031    5.1576    2.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531    6.5428    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2236   -2.7314    0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9438   -3.1863    2.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0396   -4.4555    1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4170   -3.8981    2.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5597   -5.2438    2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551   -4.0645    3.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 22  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  2  3  0  0  0
 15 46  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 24  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 20 47  1  0  0  0  0
 21 26  2  0  0  0  0
 22 25  1  0  0  0  0
 23 25  2  0  0  0  0
 23 48  1  0  0  0  0
 24 27  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 28  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  2  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5454

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
69
90
92
88
49
45
60
54
53
55
85
50
18
58
76
96
66
46
74
61
78
86
32
27
26
36
11
80
62
4
91
72
77
33
75
44
81
93
43
9
64
22
95
82
83
20
56
19
37
47
14
84
10
21
24
57
3
59
70
15
41
48
29
73
79
51
39
87
40
12
17
63
7
28
42
5
13
71
68
16
2
38
52
34
25
65
30
67
8
35
6
94
23
89

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 1.45
10 0.27
11 0.27
12 0.27
13 0.14
14 0.27
15 -0.29
16 -0.06
17 0.03
18 0.03
19 0.1
2 -0.2
20 -0.15
21 0.1
22 -0.01
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.36
3 -0.65
30 0.36
4 -0.65
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.81
50 0.15
51 0.15
52 0.15
53 0.15
6 -0.81
7 -0.85
8 0.27
9 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 cation
6 17 19 20 22 23 25 rings
6 18 21 24 26 27 28 rings
6 2 16 17 18 19 21 rings
6 5 6 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
30

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000154E00000045

>  <PUBCHEM_MMFF94_ENERGY>
96.4013

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.646

>  <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 17331950634805284566
10462674 296 17769080582659162142
10940486 97 18192723246238405412
11227688 84 18127679642668344572
11756154 5 18408323259121827393
12107183 9 18198925767387276163
12788726 201 18266731381559992459
13140716 1 18411141337451632096
13941206 138 17831862343615200277
14251757 5 18337392634759390862
14363568 33 17834973227430292190
14790565 3 17117199491387920388
14863182 85 17109312144483606573
14866123 147 17981885246279545768
15351339 4 17621019981257355217
15361156 5 18201995483381679572
15463212 79 17762616188320615856
15927050 60 17407391443502013845
15968369 26 17758095378331873292
16719943 64 18051407366714598028
17627616 140 17115501840612295749
19611394 137 18198883900230347216
1979834 28 16892585230389889739
20775438 99 17404811259252177215
20775530 9 18337111297047781326
21133410 32 16589452971357775178
21133410 38 16396646142110227546
21716022 299 17608118629607065822
21796203 349 17905633312293792914
23466295 7 18408893909909691377
23559900 14 18199167522316873024
3027735 51 18055064359526252381
3117164 225 18195822979891018187
3737641 26 18120105119537630812
395649 100 18267586794251247118
4073 2 17983853386181031110
42626532 9 18271521989036844098
463206 1 18408316704986363811
50150288 127 17751090123489591387
508706 21 18056488253250224134
5309563 4 18197211675381409140
5385378 56 16901032185089089592
5912855 24 18338535104750833792
613672 6 18267845316057116074
79837 15 18122910819613576553
9981440 41 17691129227721677097

>  <PUBCHEM_SHAPE_MULTIPOLES>
598.4
10.43
8.28
1.61
19.54
3.85
0.51
-12.56
-1.76
-9.07
4.39
-0.77
-0.76
2.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1245.826

>  <PUBCHEM_SHAPE_VOLUME>
342.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
