69720029
  -OEChem-05102411373D

 49 50  0     1  0  0  0  0  0999 V2000
   -4.0086   -1.1166    1.6252 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -0.1767    2.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643   -2.6477   -0.7446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1495    0.5357    0.1598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1079    3.6907    0.4033 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291   -2.2353    1.2757 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537    0.5246   -1.4493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886    2.3245    0.2523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5805    2.0505    1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8006    1.3682    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244   -0.6096    0.4575 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6049   -0.6624   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315    0.6777    1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661    0.0404   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386    0.5398   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485   -1.9408    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6855   -1.1454    0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298    0.0000   -1.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    1.5263    0.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4684   -2.3716   -0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127   -1.2262   -2.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1319   -2.4121   -1.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0510    2.5643    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    1.5498   -1.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2930    2.5838   -1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370   -3.4320    1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787    2.2807   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766    2.7981    1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696    2.1295    2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1437    1.2275    1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6523    1.8231   -0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179   -0.4622    1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642   -1.5276    0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250   -0.7706   -1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684    1.3107   -0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7144    3.9160   -0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357    4.3551    0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432    0.9137   -2.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1179    1.5058    1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038   -1.6050    2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5608   -3.2946    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524   -1.2578   -3.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627   -3.3668   -2.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4384    3.3569    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9378    1.5184   -3.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674    3.3830   -1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -4.2125    1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3675   -3.2153    1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6549   -3.7632    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 35  1  0  0  0  0
  5  8  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6 16  1  0  0  0  0
  6 26  1  0  0  0  0
  6 40  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 19 23  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69720029

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.19
10 0.14
11 0.2
12 0.3
13 0.57
14 -0.14
15 0.17
16 0.57
17 0.19
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.16
25 -0.15
26 0.3
3 -0.57
35 0.37
36 0.36
37 0.36
38 0.15
39 0.15
4 -0.73
40 0.37
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.99
6 -0.73
7 -0.62
8 0.27
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
1 6 donor
1 7 acceptor
6 14 17 18 20 21 22 rings
6 7 15 19 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0427D7DD00000001

> <PUBCHEM_MMFF94_ENERGY>
45.7094

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 16112839041354579816
10090160 65 18192150623374768672
10759866 29 18413392046549476246
11405975 8 18262519186952543625
12160290 23 15696046773159821145
12553582 1 17988359381693186663
12714826 92 17775284980444054497
12788726 201 17988647363698481209
13224815 77 18343863337671170641
13726171 33 17702964632707167169
13899415 180 17751347392721392074
13911987 19 17828209023116752684
14840074 17 18057062383071678681
15484559 13 14528131718043076030
15537594 2 18128827515496036299
17349148 13 18040710420141689712
17492 89 18408604738483884171
17980427 23 18198043812711008378
18186145 218 17168419381141532403
21033648 144 17024873899382911324
21033648 29 14057544851944494292
22393880 68 18343311361866041412
23558518 356 18335421231611656506
23559900 14 18340477868597592874
23598288 3 18130500851686117911
249057 3 18122340181621397816
312423 11 18410860932069627218
340366 18 18050569547238880684
469060 322 17536602055478301131
633830 44 17676485004154905265
67856867 119 18410287013175946560
7615 1 18411699851009804984

> <PUBCHEM_SHAPE_MULTIPOLES>
496.13
10.24
3.95
1.9
2.75
0.31
0.49
0.53
1.51
2.13
-0.56
-0.38
0.29
-3.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1032.667

> <PUBCHEM_SHAPE_VOLUME>
280.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$