92045137
  -OEChem-06192423243D

 56 60  0     0  0  0  0  0  0999 V2000
   -0.7701    4.3468   -1.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5014   -3.4236    1.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5955    2.4739    0.0679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3761    0.3024   -0.1708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2949   -1.3033   -1.6218 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3976   -0.2195   -0.3018 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8256   -1.3265    0.3477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8329   -0.2054    3.0624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020    1.2931    0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9910    2.7355   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864    0.0531    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6107    1.5227   -0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948    3.3376   -0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395   -0.7801   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7957    3.0253   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9808   -1.2496    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674    2.2255   -0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881    1.9284   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156    1.0698   -1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447    3.5281    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1682   -0.1772   -0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371    2.4312    0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653    3.2308    1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8340   -2.3254    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2055   -1.2782   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1351   -2.3478   -1.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671   -2.4076    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9184   -2.8908   -0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819   -1.2241   -0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8992   -0.6732    2.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0650   -2.4420    0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137   -3.4903    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286   -2.3046   -0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929   -3.4349   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156    1.4891    1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485    1.1212    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0816    3.6180   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173    2.9517    0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286   -0.7933    0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975   -0.2025   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1711    1.3947   -1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6857    1.6992   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364    1.8536   -1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861    0.7979   -2.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5950    1.6409   -1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7521    4.1520    1.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4665    2.2177    0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931    3.6235    2.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4393   -2.7348    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1642   -2.7525   -2.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5764   -3.7299   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807   -0.3903   -1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1571   -4.3796    0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7974   -1.2898    0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   -2.2715   -1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257   -4.2739    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 31  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6 21  2  0  0  0  0
  7 31  1  0  0  0  0
  7 54  1  0  0  0  0
  8 30  3  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 20  2  0  0  0  0
 16 24  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  1  0  0  0  0
 20 46  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 28  2  0  0  0  0
 24 49  1  0  0  0  0
 25 27  1  0  0  0  0
 25 29  2  0  0  0  0
 26 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  2  0  0  0  0
 28 51  1  0  0  0  0
 29 33  1  0  0  0  0
 29 52  1  0  0  0  0
 32 34  1  0  0  0  0
 32 53  1  0  0  0  0
 33 34  2  0  0  0  0
 33 55  1  0  0  0  0
 34 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92045137

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
95
12
137
145
135
105
130
111
56
139
189
50
113
5
19
53
102
89
69
61
156
118
78
58
59
187
94
123
167
159
24
16
79
29
86
165
88
127
43
177
147
155
119
148
174
9
109
10
67
55
186
112
140
171
190
146
143
150
129
161
114
103
63
107
176
76
81
133
62
64
163
158
6
168
132
154
115
87
99
181
101
126
175
157
25
178
44
144
48
134
22
3
34
41
128
166
149
141
39
125
33
26
28
68
96
45
173
164
15
131
49
7
120
179
77
27
31
91
151
70
83
90
54
182
35
36
66
153
84
20
124
93
21
160
73
2
11
170
30
75
169
162
117
138
152
185
74
4
97
100
142
98
184
37
46
92
13
116
32
180
71
172
136
47
23
85
52
108
122
18
188
106
80
82
65
57
17
8
51
38
183
14
121
72
104
60
110
42

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.57
10 0.3
11 0.37
12 0.37
13 0.54
14 0.41
15 0.09
16 0.07
17 -0.15
18 -0.14
19 0.2
2 -0.57
20 -0.15
21 0.3
22 -0.15
23 -0.15
24 -0.15
25 0.09
26 0.16
27 0.09
28 -0.15
29 -0.15
3 -0.66
30 0.48
31 0.54
32 -0.15
33 -0.15
34 -0.15
4 -0.84
43 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.62
50 0.15
51 0.15
52 0.15
53 0.15
54 0.37
55 0.15
56 0.15
6 -0.51
7 -0.37
8 -0.56
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 4 cation
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 acceptor
6 15 17 18 20 22 23 rings
6 25 27 29 32 33 34 rings
6 3 4 9 10 11 12 rings
6 5 14 16 24 26 28 rings
6 6 7 21 25 27 31 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>
45

> <PUBCHEM_CONFORMER_ID>
057C7F5100000001

> <PUBCHEM_MMFF94_ENERGY>
119.1677

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.925

> <PUBCHEM_SHAPE_FINGERPRINT>
10169797 241 18340780307800207334
10622 236 18043242453902977394
10675989 125 16469511881668126271
10928967 22 18341061782222978479
11070050 100 17343767464452878624
12107183 9 18200612328061827777
12166972 35 18040721350891558630
12422481 6 17845949441593905941
13150687 139 17682698551282430788
13165053 137 15813120328008154539
13383661 66 17845395283760826086
13553639 21 18335146405456466731
1361 2 18050848011807221473
14429380 30 18335980887594368470
14784336 7 17413306124980657323
14910700 183 17908970351554200656
19301676 85 17905034868915247295
19301679 30 18338243782030889473
19315092 285 17988643055429298889
19319366 153 18120659295221455772
20764821 26 18334588909893777899
20775530 9 18335711498518166912
21458453 9 17984107463160324666
23559900 14 18334848416535262805
23569914 152 17977628015584178375
392239 28 18411144636351019055
437795 163 18335421258330733454
439807 62 18334013900231507935
4435113 14 17098640147570178995
445580 102 18339362942263483140
463206 1 18411985766671456644
50009960 94 17898260893835536898
5309563 4 18411703205268837621
6669772 16 18053092115113488816
86090 222 18117281573820193747

> <PUBCHEM_SHAPE_MULTIPOLES>
658.08
14.05
5.77
1.59
8.99
1.71
-0.67
-13.13
-1.55
-3.47
-0.22
1.82
0.02
-0.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
1450.881

> <PUBCHEM_SHAPE_VOLUME>
348.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
