69706176
  -OEChem-04192402573D

 66 70  0     0  0  0  0  0  0999 V2000
   -5.2064    2.0124    0.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550   -1.4859    1.5070 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391   -0.5646    0.9542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4246    0.6275    0.7886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3679   -1.6302    0.0441 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037   -1.5340    2.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9431   -1.6106    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519   -0.4418    2.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902   -0.5175   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.5292    1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332   -2.1998    0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0355    0.4801    0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5476   -0.8821    1.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785    0.1242   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524   -0.6403    0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7786    1.6925    1.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1549   -0.5717   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6780    0.4896   -1.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6350    0.9258    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2384   -0.1919   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5782   -1.4229   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144    2.2880    0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0310   -0.9021   -1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5540    0.1592   -2.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7305   -0.5367   -2.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4468   -0.0175   -1.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1453   -2.4837   -1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382    2.2479    1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091    2.8816   -0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0000   -1.0832   -2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3503   -2.3152   -2.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433    2.8015    0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279    3.4352   -1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484    3.3952   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8906   -2.5186    2.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625   -1.3714    3.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1791   -1.4997   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058   -2.5977    0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2342   -0.5481    3.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938    0.5473    2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010    0.4643   -0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041   -0.7038   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090   -2.5886    2.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283   -3.5200    1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748   -2.2131   -0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334   -3.0204    1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5692    1.4575    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6426    0.6264    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386   -0.1065    1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275   -0.8752    2.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655    1.2888    2.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940    2.4926    1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4003   -0.8645    0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737    1.0457   -1.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9468   -1.4443   -0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3218    0.4468   -3.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9687    0.9353   -1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6496   -3.4512   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4129   -0.7933   -3.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1691    1.8033    2.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7953    2.9312   -0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9376   -0.9528   -2.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7812   -3.1454   -2.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365    2.7728    1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797    3.8991   -2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3904    3.8264   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5 15  2  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7  9  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 13  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 14  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 15  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 22  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 23  1  0  0  0  0
 17 53  1  0  0  0  0
 18 24  2  0  0  0  0
 18 54  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  2  0  0  0  0
 21 27  2  0  0  0  0
 22 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 25  2  0  0  0  0
 23 55  1  0  0  0  0
 24 25  1  0  0  0  0
 24 56  1  0  0  0  0
 25 59  1  0  0  0  0
 26 30  1  0  0  0  0
 26 57  1  0  0  0  0
 27 31  1  0  0  0  0
 27 58  1  0  0  0  0
 28 32  1  0  0  0  0
 28 60  1  0  0  0  0
 29 33  2  0  0  0  0
 29 61  1  0  0  0  0
 30 31  2  0  0  0  0
 30 62  1  0  0  0  0
 31 63  1  0  0  0  0
 32 34  2  0  0  0  0
 32 64  1  0  0  0  0
 33 34  1  0  0  0  0
 33 65  1  0  0  0  0
 34 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69706176

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
73
148
51
97
134
153
103
141
70
117
129
130
145
50
5
62
61
184
182
169
181
87
165
4
133
74
115
77
93
158
123
167
40
9
36
98
179
175
25
71
121
32
26
75
126
101
142
49
86
8
19
78
140
150
176
137
43
155
106
149
27
164
138
180
143
131
3
79
100
105
163
35
154
107
135
33
173
139
90
159
99
22
58
183
152
85
157
111
104
57
136
91
114
108
125
96
172
151
174
39
20
92
56
72
116
124
67
46
170
168
102
147
53
41
82
16
38
34
156
166
113
23
45
162
65
94
95
84
37
178
171
13
64
122
146
28
44
47
132
177
21
42
31
24
80
29
127
18
69
76
118
185
144
68
60
83
120
54
17
112
110
15
30
59
7
109
55
66
89
14
10
2
63
88
48
128
52
160
6
11
119
161
12
81

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.57
10 0.27
12 0.41
13 0.06
14 -0.14
15 0.45
16 0.44
17 -0.15
18 -0.15
19 0.54
2 -0.81
20 0.09
21 0.18
22 -0.14
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.81
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
4 -0.42
5 -0.63
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 0.27
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
7 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 cation
1 3 cation
6 14 17 18 23 24 25 rings
6 2 3 6 7 8 9 rings
6 20 21 26 27 30 31 rings
6 22 28 29 32 33 34 rings
6 4 5 15 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0427A1C000000001

> <PUBCHEM_MMFF94_ENERGY>
92.2832

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.63

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 18113610162861810256
10670039 82 18335707113947206794
11479125 193 15071471658945817100
11513181 2 18267588992235279038
11621639 179 17680402496468274701
12124843 1 18334858363462749566
13782708 43 16773799195024618878
13911987 19 17967530168934313499
13947920 75 18411706469623155094
13947930 73 15769766983714279894
14068700 675 18343014501831420129
14117953 113 18201710770036635535
14295343 760 17632585980387519980
14400156 266 18201995518174233013
14767858 380 18187363229118842170
14840074 17 18041571247198672776
14931854 50 18333446547292938967
15575132 122 17895198740618904452
15705408 1 17974548480756693421
16994733 274 14418126344187608996
17492 54 18040995146039125401
2026 5 16415484830847952102
208703 8 17986944336145820967
4017518 198 17335613598086243544
4258327 124 16950562216292831275
4353968 344 18266457616988717926
437795 70 18341898519378265758
44880568 143 17846786187492336888
484989 97 18042972176090896923
513202 73 14333412229211550483
5372103 7 15140679189736807222
6081469 158 16917064469428654087
6608658 132 18334853905123243063
999808 66 14979959155330253350

> <PUBCHEM_SHAPE_MULTIPOLES>
673.91
20.35
3.51
2.41
18.97
2.66
-0.33
-9.3
-17.74
-3.6
0.06
2.12
-0.95
-2.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
1456.185

> <PUBCHEM_SHAPE_VOLUME>
367.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$