121412773
  -OEChem-08092309383D

 51 51  0     0  0  0  0  0  0999 V2000
   -2.2883   -2.2960    0.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9386    1.0589   -1.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485    4.4508   -0.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5504   -0.1513   -0.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496   -3.4130   -0.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1074    2.1533   -0.4003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2647   -0.3584    0.6078 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079   -4.2219    0.6482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649    2.1053    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1898    2.0867    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5762    1.9887    1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197    2.1633   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0583    2.0333    0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4738    0.8751    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8681    3.2757   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668    1.0203   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5775   -1.6100   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3826   -2.1171   -0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2161    2.8053    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2152    1.4721    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348   -2.7708   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010   -2.9184    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552   -3.5506    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437   -4.0810   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8574    1.2760   -0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882    3.0344   -0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205    2.9272    1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277    1.1711    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3365    1.0706    1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3662    2.8211    1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141    3.0819   -1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5309    1.3067   -1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6677    2.0016    1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2935    2.9706    0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990   -0.4032    1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4432   -1.4766   -0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383   -2.3177    0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1074   -1.3953   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6343   -3.0725   -1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0439    3.4505    0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0424    0.8146    0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464   -3.7375   -1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8459   -2.0688   -1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906   -3.6080    1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2204   -1.9470    0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4957   -2.5772    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931   -4.2470    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759   -3.4004   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1919   -5.0464   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3769   -4.6257    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4033   -4.8809    1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 35  1  0  0  0  0
  8 24  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121412773

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.56
12 0.3
13 0.06
14 0.57
15 0.62
16 0.62
17 0.3
18 0.28
19 -0.14
2 -0.57
20 -0.14
21 0.28
22 0.28
23 0.28
24 0.27
3 -0.57
35 0.37
4 -0.57
40 0.15
41 0.15
5 -0.56
50 0.36
51 0.36
6 -0.42
7 -0.73
8 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
1 8 cation
1 8 donor
4 9 10 11 13 hydrophobe
5 6 15 16 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
3

> <PUBCHEM_CONFORMER_ID>
073C9CA500000001

> <PUBCHEM_MMFF94_ENERGY>
16.4019

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.748

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18194405485315682059
11513181 2 18131070437111571103
12107183 9 17765445244629418201
138480 1 18266179418285881966
14117953 113 17620193131522900189
14251757 5 17544762690623911804
16719943 64 18122060081498231290
17627616 140 18409449214847790411
18336668 15 17753624442273680462
20028762 73 18342173423371135006
20771845 165 18042112168929907021
21344244 246 18338220636536566567
21796203 349 17618266868634018554
338550 245 18336550507763577228
463206 1 18119825602881514442
6433294 58 18411419492418629440
9543594 6 18341329986046532978

> <PUBCHEM_SHAPE_MULTIPOLES>
449.62
10.37
7.03
0.89
4.69
5.06
0.04
-0.81
0.27
-8.8
0.32
0.51
-0.09
-1.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
883.576

> <PUBCHEM_SHAPE_VOLUME>
269

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
