5280804
 OpenBabel05082101313D

 53 56  0  0  1  0  0  0  0  0999 V2000
    1.5496   -0.9004    0.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228   -1.3560   -1.0722 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350   -2.7393   -1.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937   -2.2281    1.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7085   -3.3235   -2.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0301   -0.7490    3.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334    1.6114    0.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413    0.6899   -1.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5639    3.1935   -1.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836    6.1954    0.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2588   -0.6782    0.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7015   -3.3391    0.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4596   -2.6781   -0.6099 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8421   -1.6805    0.4834 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1808   -2.2481   -1.3288 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6417   -1.3721    1.3814 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0805   -1.8797   -0.3336 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9669   -0.2913    2.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108   -0.0600   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5005    0.3125   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399    0.9691   -0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3849    2.3433   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8892    2.5932   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6032   -0.6414    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3066    3.3844   -0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509    3.8884    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9267   -0.2092   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3239   -1.9771    0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    4.6788   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334    4.9306    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9705   -1.1121    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3676   -2.8799    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6909   -2.4475    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3550   -3.6885   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2201   -0.7621    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052   -1.4370   -2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3405   -2.2794    1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383   -2.7711    0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977   -0.0644    3.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2667    0.6425    1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447   -1.8569   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527   -1.5133    1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8891   -3.0255   -2.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7230   -1.5456    3.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463    4.0799    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1694    0.8249   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3330   -2.3623    0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6540    5.4949   -0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1368   -3.9130    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101    2.2578   -1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5995    6.1875    0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8481   -1.4339    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3198   -4.2139    0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  1  0  0  0  0
  3 41  1  0  0  0  0
  4 14  1  0  0  0  0
  4 42  1  0  0  0  0
  5 15  1  0  0  0  0
  5 43  1  0  0  0  0
  6 18  1  0  0  0  0
  6 44  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  8 21  2  0  0  0  0
  9 25  1  0  0  0  0
  9 50  1  0  0  0  0
 10 30  1  0  0  0  0
 10 51  1  0  0  0  0
 11 31  1  0  0  0  0
 11 52  1  0  0  0  0
 12 33  1  0  0  0  0
 12 53  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  1  0  0  0
 14 16  1  0  0  0  0
 14 35  1  6  0  0  0
 15 17  1  0  0  0  0
 15 36  1  6  0  0  0
 16 18  1  0  0  0  0
 16 37  1  1  0  0  0
 17 38  1  1  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 45  1  0  0  0  0
 27 31  1  0  0  0  0
 27 46  1  0  0  0  0
 28 32  2  0  0  0  0
 28 47  1  0  0  0  0
 29 30  2  0  0  0  0
 29 48  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 32 49  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280804

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
117
87
93
119
78
99
111
80
124
94
65
6
113
52
121
85
24
102
35
112
77
91
105
98
122
123
92
120
63
106
4
7
97
101
30
103
81
51
9
27
95
17
10
13
86
82
108
28
2
73
118
79
76
116
72
89
62
49
16
96
110
29
8
3
75
12
39
36
11
26
59
70
25
66
58
109
74
50
34
68
84
100
5
90
22
44
46
41
57
64
61
83
53
45
14
33
42
23
71
55
47
67
54
40
69
60
88
38
43
15
32
48
37
56
21
115
31
107
114
20
104
19
18

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.56
10 -0.53
11 -0.53
12 -0.53
13 0.28
14 0.28
15 0.28
16 0.28
17 0.56
18 0.28
19 0.09
2 -0.36
20 0.05
21 0.47
22 0.09
23 0.08
24 0.03
25 0.08
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 0.08
31 0.08
32 -0.15
33 0.08
4 -0.68
41 0.4
42 0.4
43 0.4
44 0.4
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.68
50 0.45
51 0.45
52 0.45
53 0.45
6 -0.68
7 -0.16
8 -0.57
9 -0.53

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 1 acceptor
1 10 donor
1 11 donor
1 12 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 donor
6 1 13 14 15 16 17 rings
6 22 23 25 26 29 30 rings
6 24 27 28 31 32 33 rings
6 7 19 20 21 22 23 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
33

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <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>
162

>  <PUBCHEM_CONFORMER_ID>
0050942400000057

>  <PUBCHEM_MMFF94_ENERGY>
120.7582

>  <PUBCHEM_FEATURE_SELFOVERLAP>
101.642

>  <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18194125338650001915
10074138 170 17759214333329001848
10165383 225 17703500095724157018
10411042 1 18339372889498061111
1100329 8 18265342703323472605
12160290 23 17832115265817840500
12788726 201 18189630349112800275
131258 43 18129965441421792470
13140716 1 18410291376567495221
13782708 43 17844527700320113422
138480 1 18339652234191533173
140371 6 18267585698111011357
14178342 30 17975691697539058202
14790565 3 17403182989737180917
14955137 171 18265893756127313184
15324884 4 18200295637914897398
15420108 30 17838888587946477261
15775530 1 17409373871340570455
15927050 60 17547578536134836220
18681886 176 18198914793154912918
19315092 285 16155361253836970528
19591789 44 17474677624952002741
1979834 28 18201716314122275395
20600515 1 17970883627437091604
21033648 29 17774426205891680147
21049683 118 16902700728443614233
21120745 212 18266476333823191348
21133665 82 17687477067471411436
21344244 78 18341322388264899377
21421861 104 18262524800833833521
21796203 349 18047787989185097963
23419403 2 17680392762837192821
23559900 14 18339930406560322479
3178227 256 17832160680834183265
3187 122 18265314141363335768
3380486 145 17983822749013244702
3411729 13 18044657739524945820
3886686 26 16966298125819407778
394222 165 17834398195591397337
4058900 60 17611763583837164445
508706 21 17837760141688368062
5104073 3 18189345739976067683
5265222 85 16897388412291995182
6004065 56 18339910598466721599
613672 6 18339065013526011503
6679774 75 17611732797943818408
6700243 42 17626987142799472134
7399639 24 18200857497300111850
7808743 9 17761219817548787956
9658208 31 17478052653092161052
9777508 108 17763743195906449640
9841814 1 18186800318015701955

>  <PUBCHEM_SHAPE_MULTIPOLES>
608.69
9.05
7.03
1.61
9.86
12
-0.82
-12.16
-2.66
-1.65
0.39
-2.69
-1.09
0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1349.094

>  <PUBCHEM_SHAPE_VOLUME>
320.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
