67976128
  -OEChem-04252410173D

 54 58  0     0  0  0  0  0  0999 V2000
    7.5247   -0.7851    1.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7012   -1.6048    1.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967   -0.6130   -0.3024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157    0.6024    1.1217 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3820   -1.0805   -0.9600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3938   -0.2813   -0.2481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667   -1.4933   -1.6477 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133    2.2800    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614    3.0895   -1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    2.5429   -0.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748    0.8991    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6267   -0.1894    0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8548    0.7060    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3867   -0.5757    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1960   -0.0220    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1587   -1.4712    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7674    1.8724   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5386   -1.6644    0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4249    0.7219    1.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8235   -0.8096    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9544   -0.2068    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4381   -1.4683   -1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1311   -0.6755   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807   -1.8733   -2.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5640   -0.7277   -0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7954   -0.1115   -0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3064   -0.5792    0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4281    0.9389   -0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4499    0.0035    1.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5718    1.5217   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0828    1.0540    0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8063    2.8457    1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412    2.6626   -1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3996    4.1568   -0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827    3.2452   -0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833    1.7726   -1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180   -2.3335    0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9215    2.0459   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4006    2.7868    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7509    1.7121    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9410   -2.6678    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    1.3377    2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -1.7788   -1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6123   -2.5433   -2.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8230   -1.1104   -1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3762   -1.2568   -1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022    0.3502    0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6494   -1.8210   -0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5035   -0.4672   -1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0411    1.3161   -1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8589   -0.3507    2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0642    2.3400   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9731    1.5080    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1950   -1.7903    2.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 27  1  0  0  0  0
  2 54  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 19  1  0  0  0  0
  4 21  2  0  0  0  0
  5 20  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  6 23  1  0  0  0  0
  6 25  1  0  0  0  0
  6 47  1  0  0  0  0
  7 23  2  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  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 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 50  1  0  0  0  0
 29 31  1  0  0  0  0
 29 51  1  0  0  0  0
 30 31  2  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67976128

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
107
99
117
120
151
66
33
129
123
127
128
148
88
147
19
144
54
93
146
96
104
131
137
5
100
105
132
101
126
143
114
138
134
49
6
72
89
27
113
69
150
135
145
149
3
40
109
130
85
90
42
41
112
110
139
32
82
65
37
35
64
56
81
115
98
52
141
11
91
59
43
71
67
75
116
53
94
108
111
119
87
78
58
68
57
10
103
142
95
136
38
122
47
2
121
29
86
15
50
79
22
140
118
25
76
73
60
74
125
28
63
133
102
70
18
26
44
7
97
62
20
46
24
45
80
51
13
92
61
34
124
23
77
14
83
8
31
17
84
12
55
21
9
36
48
16
106
39
4
30

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
49
1 -0.57
10 -0.2
11 -0.03
12 0.05
13 -0.14
14 0.09
15 -0.2
16 -0.15
17 0.14
18 -0.15
19 0.08
2 -0.53
20 0.54
21 0.1
22 -0.18
23 0.58
24 0.02
25 0.51
26 -0.14
27 0.08
28 -0.15
29 -0.15
3 0.33
30 -0.15
31 -0.15
32 0.1
33 0.1
34 0.1
35 0.1
36 0.1
37 0.15
4 -0.57
41 0.15
42 0.15
43 0.15
44 0.15
45 0.37
46 0.37
47 0.4
5 -0.8
50 0.15
51 0.15
52 0.15
53 0.15
54 0.45
6 -0.82
7 -0.62
8 -0.07
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 donor
1 5 donor
1 6 donor
3 3 4 21 cation
3 6 7 23 cation
5 3 4 15 19 21 rings
6 11 12 13 14 16 18 rings
6 26 27 28 29 30 31 rings
6 3 7 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
12

> <PUBCHEM_CONFORMER_ID>
040D3BC000000001

> <PUBCHEM_MMFF94_ENERGY>
101.4911

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.899

> <PUBCHEM_SHAPE_FINGERPRINT>
11135926 11 17489591135105968055
11456790 92 18040705949365636696
11578080 2 16734125616086567212
12107698 1 18259983747573080885
12236239 1 18272647995658173598
12373685 5 13758069667143166060
12422481 6 18335416885806425125
12741549 16 17167855354058974084
13782708 43 16226311634674564434
14170010 4 18333729143952718840
14294032 229 17416422982241638929
14849402 71 15936989525412971285
14918310 93 17987805082141913542
14933364 13 18113337509895137561
15021287 119 18409724093139583845
15131766 46 17680722711437889828
15142383 8 18411133623885553832
15183329 4 16774082882162538329
15348495 7 18041001786860255571
15419008 47 17312817169744965885
1577012 14 18272086157874604340
15840311 113 18131346436194473512
15849732 13 18272649039393138500
18335252 114 18340476824994834669
18608769 82 17168142342802637331
19301679 30 18118112573368698466
19315958 150 17489866047546885966
21150785 3 10303810973948863379
21267235 1 18410013209395792194
21774942 28 15267073501626376835
23569917 315 17632579383397882095
249057 3 18410572894235052206
3178227 256 18260548909445047122
335352 9 17632854239427983422
34797466 226 15140682467372282286
397830 11 17749959980903651785
4073 2 17749394814230583299
4144715 1 18187373099760790537
4340502 62 17967531272424507930
474113 269 13757811270001611500
6086070 43 17131546258504283179
70251023 43 18044933468833096618

> <PUBCHEM_SHAPE_MULTIPOLES>
601.32
22.61
2.28
1.42
22.65
1.36
0.19
1.54
-5.2
-2.31
0.78
0.99
-0.38
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
1337.756

> <PUBCHEM_SHAPE_VOLUME>
322.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$