61996
  -OEChem-05261301053D

 56 58  0     1  0  0  0  0  0999 V2000
   -3.6987   -2.8500    0.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438   -0.1382   -0.4035 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8259   -0.6580    0.1407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373   -1.0103   -0.0546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9000   -0.5259   -1.4174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5956   -0.4292    1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6201   -0.7630   -1.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954   -0.6851    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5993   -1.2199   -2.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864   -0.3233   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5573    0.4251    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933    0.7567    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8550   -1.6267    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2618   -1.0517    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0473    0.2608    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1702    1.4220    1.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5344    1.3129   -1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3171   -2.1235    0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5212    2.7719    1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8856    2.6628   -1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6888   -0.7979    0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7514    1.1710   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8789    3.3923    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0669   -0.9499    0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1296    1.0189   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7874   -0.0416    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -2.1040   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0508    0.5549   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163    0.6566    1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151   -0.8567    2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721   -0.3344   -2.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294   -1.8411   -1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839   -0.2017    1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021   -1.7611    0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6867   -1.1310   -2.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2644   -0.7936   -3.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3646   -2.2903   -2.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978    0.0667   -1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500   -1.3898   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012    1.4929    0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    0.0742    1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5243   -0.5089   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2949   -0.3661    1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087    0.9400    2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710    0.7577   -1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3072   -1.6678    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1099   -2.6925    1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3486   -2.8287   -0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5201    3.3388    2.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1703    3.1444   -2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1368   -1.5125    1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2479    1.9990   -0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1547    4.4428    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5790   -1.7760    1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6904    1.7258   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8604   -0.1602   -0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 15  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 19  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  2  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 23  2  0  0  0  0
 19 49  1  0  0  0  0
 20 23  1  0  0  0  0
 20 50  1  0  0  0  0
 21 24  1  0  0  0  0
 21 51  1  0  0  0  0
 22 25  2  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 26  2  0  0  0  0
 24 54  1  0  0  0  0
 25 26  1  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61996

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 0.27
11 0.14
12 0.12
13 0.57
14 0.06
15 -0.14
16 -0.15
17 -0.15
19 -0.15
2 -0.81
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
3 -0.48
4 0.3
44 0.15
45 0.15
49 0.15
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
7 0.27
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 18 hydrophobe
1 2 cation
6 12 16 17 19 20 23 rings
6 15 21 22 24 25 26 rings
6 2 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0000F22C00000001

> <PUBCHEM_MMFF94_ENERGY>
87.3697

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 17489295418144116397
100830 39 18409165476845489840
10290309 65 17703237221433634894
105312 117 17489585632593550676
10595046 47 18261110798973861546
10638233 991 17895767300364084900
11101153 10 18190183566654965932
11135926 11 15482394171045350916
11315181 36 17821729450733048013
12082328 90 18410012140028141422
12107183 9 17901940842867430394
12107698 1 18339361967142681753
12166972 35 18187648054645440604
12596602 18 18187081758912021784
12616971 3 14548736248557224584
13073987 5 18334009502327272298
13540713 4 17915198831553545071
13583140 156 18343292656766365859
14068700 675 18115590499515075311
14856354 85 18338523056972085678
15183329 4 18113614569967007224
15876981 60 18260832617715198229
17844677 252 18409171047649830576
19489759 90 18408604768511134154
20281389 69 18412825790083426488
21033648 144 18197498420304519981
21033648 29 17489577948822971304
21130935 74 18260821580683235418
21236236 1 18333449841532822473
22182313 1 17560538217134028517
22956985 138 17255969395269586203
23081809 10 17675927591162985642
23198884 109 18113619006209346754
23522609 53 17605014558718050020
249057 25 17968107446792905644
249057 3 9799694792292158459
2838139 119 18130216061164167624
3663271 9 18259982674511096194
4938544 92 17968372351580202901
497634 4 17967807266895984335
5104073 3 18268999691233472346
5385378 56 16415214355614704446
5969126 39 18271799164740397247
6327066 14 18116988876405766061
9996256 80 18260829306711740986

> <PUBCHEM_SHAPE_MULTIPOLES>
519.24
18.62
2.72
1.51
35.66
1.63
-0.7
0.22
3.65
-6.34
0.27
-0.84
-0.16
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
1088.873

> <PUBCHEM_SHAPE_VOLUME>
290.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$