69950698
  -OEChem-04172422353D

 71 74  0     1  0  0  0  0  0999 V2000
   -4.9513   -1.4497   -1.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0828   -1.3667   -1.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8510   -1.8533    0.6451 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4407   -0.4668   -1.6891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4209   -0.0894    0.5153 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093    2.0835    1.5526 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320    0.7812    1.2594 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438    2.5048   -0.3186 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949    2.9228   -2.1991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5861    0.2462    1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042   -0.4119    2.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3211    1.2248    0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7887   -1.0720    1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4369    0.5487   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733    1.0834    2.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866   -0.7972    0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4869   -0.7128   -0.2679 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5941   -0.8204   -0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -1.7167    1.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4207    0.3668   -0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096    3.4555    1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503    1.7757    0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187   -1.7630   -1.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -2.6595    0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393   -2.6826   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7837   -0.1766   -1.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7742    0.8369   -1.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0264    0.4829    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479    2.1804   -1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362    1.1757   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8922   -0.5298    0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4833    0.8552   -1.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0348   -0.8545    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3310   -0.1614   -0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5667   -3.1722    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6416    0.2319   -1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2881   -1.1595    2.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1834    0.3463    2.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913    2.0288    1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491    1.7090   -0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637   -1.9093    0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5406   -1.4920    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9198    1.3430   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0397   -0.1596   -1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0264    0.4862    2.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2919    1.5832    3.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0585   -1.4041    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570   -0.0912   -1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261   -1.7291    2.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9956    0.8466   -1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6119    1.1285   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611    3.5738    2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342    3.7615    0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702    4.1479    1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071   -1.7691   -2.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091   -3.3750    1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6957   -1.8590   -1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5775   -3.4123   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7074    0.3359   -2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9825    1.5730   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3677    1.3303   -2.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772   -1.0821    1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7341    1.3735   -2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529    3.1471   -2.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9981    3.6210   -2.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5682   -3.4845    0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6423   -3.2228   -0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3035   -3.8537    0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4355   -0.1261   -2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9336    0.0352   -0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5133    1.3076   -1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 57  1  0  0  0  0
  2 26  2  0  0  0  0
  3 33  1  0  0  0  0
  3 35  1  0  0  0  0
  4 34  1  0  0  0  0
  4 36  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 22  2  0  0  0  0
  7 28  1  0  0  0  0
  8 22  1  0  0  0  0
  8 29  2  0  0  0  0
  9 29  1  0  0  0  0
  9 64  1  0  0  0  0
  9 65  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 47  1  0  0  0  0
 18 23  1  0  0  0  0
 18 48  1  0  0  0  0
 19 24  2  0  0  0  0
 19 49  1  0  0  0  0
 20 26  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  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 58  1  0  0  0  0
 26 27  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 30  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 62  1  0  0  0  0
 32 34  1  0  0  0  0
 32 63  1  0  0  0  0
 33 34  2  0  0  0  0
 35 66  1  0  0  0  0
 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
 36 69  1  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69950698

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.68
10 0.14
13 0.27
14 0.27
15 0.37
16 -0.14
17 0.55
18 -0.15
19 -0.15
2 -0.57
20 0.06
21 0.37
22 0.72
23 -0.15
24 -0.15
25 -0.15
26 0.45
27 0.06
28 0.31
29 0.41
3 -0.36
31 -0.15
32 -0.15
33 0.08
34 0.08
35 0.28
36 0.28
4 -0.36
48 0.15
49 0.15
5 -0.81
55 0.15
56 0.15
57 0.4
58 0.15
6 -0.84
62 0.15
63 0.15
64 0.4
65 0.4
7 -0.62
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 9 donor
4 6 7 8 22 cation
6 16 18 19 23 24 25 rings
6 28 30 31 32 33 34 rings
6 5 10 11 12 13 14 rings
6 7 8 22 28 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
9

> <PUBCHEM_CONFORMER_ID>
042B5CEA00000001

> <PUBCHEM_MMFF94_ENERGY>
147.5043

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.933

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 14923941258878630072
11513181 2 17770519546799856278
11578080 2 17533778204822603277
11828532 37 15983961805008903871
12166972 35 18412826897604674956
12422481 6 17838927853133506154
12788726 201 18271260326638683488
12838862 33 18335700577286602292
13782708 43 17985259919172178391
13811026 1 18201152243129115931
14068700 675 18201440251231878912
14294032 229 17773049557510267521
15183329 4 18040716956897304197
15188451 53 16343705434937209193
15324884 4 17901105540833152041
17349148 13 18130239202357547178
20028762 73 17203610393218305478
20775438 99 17481119616413909383
21033648 29 15357981221695326137
21781051 124 18339645659056201419
23559900 14 17894634793948006777
23576562 1 18115877479959150631
24893992 56 18201152240111191063
249057 3 18201432610753727447
27425 322 15792299326962570833
3633792 109 18408325501401269236
4093350 32 14418125176309848201
4098825 35 18115298978889200469
463206 1 18272650190365642147
484989 97 18193847157000584435
5104073 3 11599187395378266151
57527452 28 16128664054461847838
59682541 52 18040437698387274388
59755656 215 18272652324800812751
6669772 16 17985816271148244992

> <PUBCHEM_SHAPE_MULTIPOLES>
692.48
18.5
3
2.02
21.93
0.42
-0.27
-4.59
13.51
-2.71
-0.24
0.73
0.58
-1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1483.681

> <PUBCHEM_SHAPE_VOLUME>
381.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$