146152883
  -OEChem-06142410153D

 47 48  0     1  0  0  0  0  0999 V2000
   -0.0457    0.6341    1.7331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5728   -1.0478   -0.0123 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0925   -0.1409   -0.1901 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    1.9824   -1.3931 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4775    2.1819   -0.3795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3377    0.9613    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4122   -0.2785    0.3614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6380    0.3692   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844   -1.4301   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7922    2.0564   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6071    1.5764    1.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5222   -1.8595   -0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    0.3095    0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152    0.9408   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597    0.3828   -0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842    0.8731    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9457   -1.4284   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4507   -0.3327   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3464   -0.7206    0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352   -1.9944    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6004   -3.0349    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958   -0.5115    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5226    0.8649    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6583    0.4876   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9793   -1.4976   -1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265   -2.3897    0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5544    1.6595   -1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5303    2.8555   -0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8846    2.5137   -0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797    1.9417    2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2988    2.4233    1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523    0.8467    2.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9653   -0.3288   -1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3468   -1.8069   -1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4098   -2.9093   -0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2664    1.8637    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6606    0.2207    1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619    1.0501   -1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470   -0.6164   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1802   -0.4434   -0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1356   -1.4071    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6504   -2.1398   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0663   -0.2415   -1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7394   -1.1413   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7529   -0.8044    1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0874    0.0675    0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1017   -3.9578   -0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 17  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  3  0  0  0  0
 21 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152883

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
97
6
111
7
92
100
117
59
139
29
91
73
45
66
94
115
127
112
129
122
12
21
106
56
113
13
124
80
114
138
134
15
20
95
30
88
22
136
131
69
37
116
17
137
18
11
130
70
63
83
42
24
107
74
93
75
3
132
86
68
51
87
81
108
19
2
123
44
58
8
34
52
135
105
101
133
109
60
31
16
104
110
39
102
62
28
53
43
10
120
57
77
121
78
125
119
85
82
79
64
23
61
128
55
33
72
96
67
103
76
71
14
41
48
4
35
126
25
36
65
5
49
38
40
47
118
90
32
26
50
89
27
98
46
99
84
54
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
12 0.27
13 0.57
14 0.23
15 0.06
16 0.09
18 0.09
19 0.2
2 -0.81
20 -0.2
21 -0.18
3 -0.73
33 0.37
4 -0.21
47 0.18
5 -0.21
7 0.3
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 cation
1 21 hydrophobe
1 3 donor
3 6 10 11 hydrophobe
5 2 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
08B61DB300000001

> <PUBCHEM_MMFF94_ENERGY>
35.8274

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18339646736723532588
10670039 82 14707482543549026350
10730089 47 18413668028089097582
10912923 1 18272100412966180520
11524674 6 16128661894626418375
12107183 9 18195534679662940152
12166972 35 18335142007234985252
12236239 1 18411700988870293656
12616971 3 18338529555431268856
12670546 56 18259983790506695716
12916754 54 18409448085324152068
13073987 5 18202563994932971472
13167823 11 18409166619211403298
13533116 47 18409728499897198986
1361 4 18340206418033112758
13782708 43 18272931661152945575
13911852 28 18045498609214641738
14211702 104 18131076991606132502
14251751 18 18341891849552193050
14347332 77 18413106156472959661
146900 427 10951760864373440358
15183329 4 18187649081347923826
17844677 252 18334017185385877020
17857418 61 18341893000097377070
18186145 218 16877661283929917344
18335252 98 17970637504573603803
19784866 240 18341054013233865994
20645477 70 18260266357048385458
21033648 29 14405192729075956515
21344244 181 17968098663495686603
21344244 78 14620514570704965795
21521239 73 18186515527150301922
2215653 11 17312824862220912954
2297311 6 17774452693323843329
23081809 10 18342183288457644953
23522609 53 17984732097366004961
23536379 177 18409729573190779561
23559900 14 18340476850495398641
23569943 247 17605265182227450586
23590187 198 18410856521354381642
29717793 49 18260263066391228414
3004659 81 18409166615206618842
329604 57 18202567310436421673
4214541 1 18410856538223170269
449060 50 11312053241035936880
5104073 3 17704355472108568792
5281201 14 18186803582612892124
5283156 175 18411980265525433547
531348 171 18262798454542923661
559249 180 18341610361057902603
57483677 66 18411417319439601222
633830 44 17167863080008676528
67856867 119 18341894126048851680
7495541 125 17988923413556425512
90127 26 17167863066965688236
960060 61 17749119872637412830
9971528 1 17749111119140869836

> <PUBCHEM_SHAPE_MULTIPOLES>
406.38
17.86
2.56
1.08
7.14
0.7
-0.23
12.52
1.83
2.18
0.33
-0.19
-0.45
-1.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
809.257

> <PUBCHEM_SHAPE_VOLUME>
242.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
