70286693
  -OEChem-04192401083D

 61 64  0     1  0  0  0  0  0999 V2000
    0.2036   -3.8912    0.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558    0.0895    1.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2914   -3.4216   -1.2843 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637   -2.2522   -1.4939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6936   -1.9210    2.9988 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931    0.9056   -1.1106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0387    2.8055   -2.0458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976   -2.9224    0.8367 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9644   -1.9358    0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4192   -2.3521   -0.7959 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5568   -3.2877   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2063   -2.3521    1.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468   -2.9318   -0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644   -2.6009   -1.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1040   -1.8614   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0242   -0.3230   -0.6413 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1876    0.3358    0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6935    0.2333   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7516    1.5079   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6895   -0.2327    1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2635    1.5469   -1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8180    2.1114    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7556    0.3707    1.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3199    1.5428    1.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9604    1.5641    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043    2.2043    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8418    2.1767   -2.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7130    2.8207   -0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350    2.2394    1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9485    3.4568   -0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1682    2.8824    1.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6751    3.4920    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788   -3.8166    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2157   -1.9508    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3668   -0.9195    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4568   -1.5035   -1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1317   -4.2185   -0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1648   -2.4967   -1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927   -4.3305   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9857   -3.1072    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6783   -1.4945    1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513   -1.4708   -2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -2.3558   -2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705   -3.6822   -1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2806   -2.7151    3.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4671   -1.5995    3.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1410   -2.2002   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7682   -2.1863    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1372   -0.0823   -1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681    1.9621   -1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -1.1309    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107    0.9520   -2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2567    3.0245   -0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1435   -0.0688    2.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1492    2.0133    1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5885    1.0969    1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3521    2.2009   -3.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487    1.7644    2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3677    3.9417   -1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7303    2.9068    2.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6366    3.9959    0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 18  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 39  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 42  1  0  0  0  0
  5 12  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  6 52  1  0  0  0  0
  7 27  2  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 49  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 50  1  0  0  0  0
 20 23  2  0  0  0  0
 20 51  1  0  0  0  0
 21 25  2  0  0  0  0
 21 27  1  0  0  0  0
 22 24  2  0  0  0  0
 22 53  1  0  0  0  0
 23 24  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 26  1  0  0  0  0
 25 56  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 57  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 58  1  0  0  0  0
 30 32  1  0  0  0  0
 30 59  1  0  0  0  0
 31 32  2  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70286693

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.57
10 0.33
11 0.27
12 0.27
13 0.57
14 0.3
16 0.2
17 -0.14
18 0.57
19 -0.15
2 -0.57
20 -0.15
21 0.12
22 -0.15
23 -0.15
24 -0.15
25 -0.15
27 0.16
28 0.31
29 -0.15
3 -0.9
30 -0.15
31 -0.15
32 -0.15
39 0.36
4 -0.73
42 0.37
45 0.36
46 0.36
5 -0.99
50 0.15
51 0.15
52 0.37
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.55
60 0.15
61 0.15
7 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
6

> <PUBCHEM_CONFORMER_ID>
04307D6500000001

> <PUBCHEM_MMFF94_ENERGY>
77.9301

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.004

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18113616772694523059
10816530 23 18341333305766090032
11112241 14 18126566717921415361
11135609 187 18268412561284516437
11578080 2 18201168671848579882
12156800 1 18120972522690633423
12293681 4 17971477544305697162
12422481 6 18338250313768960746
12597179 24 18271801268583249436
12788726 201 18191868040607517654
13004483 165 18120370118824784157
13140716 1 18267866090993521750
14028597 1 17749097937527646539
14068700 675 18124582335344452397
144659 39 18263074436240632632
14840074 17 18049451640856519460
15276724 80 18196087979231002804
15324884 4 17609800607862916949
15338160 23 18338794628308008564
15775530 1 18271813372007585174
16114785 44 18271799155512451231
17138139 8 17841108309562254253
20587220 17 17340432345734442681
244849 19 17489043578061927292
4340502 62 18199467662466818269
469060 322 18266181810471935218
5104073 3 18264466500383713232
513202 73 18333730222000404282
653340 110 18413109480566786646
7399639 24 17973722472192937861

> <PUBCHEM_SHAPE_MULTIPOLES>
621.9
11.82
5.73
2
15.08
2.1
-0.56
-7.36
-6.61
-8.35
0.97
-0.9
0.05
1.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
1336.987

> <PUBCHEM_SHAPE_VOLUME>
341.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$