50789480
  -OEChem-04242412453D

 58 61  0     1  0  0  0  0  0999 V2000
    5.3335   -0.6886    2.4562 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0809    1.8244   -2.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0564    1.1406    0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355   -1.9692   -0.3293 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255    1.4861   -0.0362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3217   -1.5212   -2.1546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8834    1.8245    0.9271 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0186    2.1918    0.3728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2255   -3.2682   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2534   -2.2511   -1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.6036    1.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644   -0.9925   -0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -2.9961    0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964   -0.7299   -2.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1883    0.6283   -1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7612   -0.3362   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7033    3.6742    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6589   -1.7185    0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292    1.3466   -1.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9287    0.1340    1.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2478    0.2422   -3.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466    0.9139   -2.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0405   -0.5181    1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0186   -1.7376    0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7315   -0.5861    0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7816    0.6628    1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7600   -0.5567    0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414    0.6434    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6224   -1.9380    1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7608   -1.9476    2.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2457    1.9999    0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6672    3.4395    0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7599    2.0938   -0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241   -3.3508   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284   -4.2458   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893    1.7436    2.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5167    2.1401    1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798   -2.9662    1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5059   -3.8401    1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322   -2.4024    0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053    1.1790    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221   -0.6082    0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9408    3.8298    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3216    4.1073   -0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998    4.2330    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3221    0.4720   -3.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832    1.6692   -3.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9854   -0.4869    1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5100   -2.6669    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3222   -0.1890   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2871    1.5905    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8065   -0.6508    0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1103   -2.7979    0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710   -2.7265    2.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3604    2.6571    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7259    3.5455    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5146    3.7577    1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0785    4.0740    0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 30  1  0  0  0  0
  2 19  2  0  0  0  0
  3 31  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 40  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 41  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7 28  1  0  0  0  0
  7 31  1  0  0  0  0
  7 55  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 11 20  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 15 22  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  2  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 26  1  0  0  0  0
 23 48  1  0  0  0  0
 24 27  2  0  0  0  0
 24 49  1  0  0  0  0
 25 29  1  0  0  0  0
 25 50  1  0  0  0  0
 26 28  2  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 52  1  0  0  0  0
 29 30  2  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 32  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50789480

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.28
10 0.01
11 0.18
12 -0.15
13 0.14
14 0.23
15 0.09
16 -0.15
18 -0.14
19 0.54
2 -0.57
20 -0.04
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.12
29 -0.15
3 -0.57
30 -0.01
31 0.57
32 0.06
4 0.03
40 0.27
41 0.37
42 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.73
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.37
6 -0.57
7 -0.55
8 0.3
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 7 donor
3 4 6 10 cation
5 1 20 25 29 30 rings
5 4 6 10 12 14 rings
6 12 14 15 16 21 22 rings
6 18 23 24 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
24

> <PUBCHEM_CONFORMER_ID>
0306FC6800000001

> <PUBCHEM_MMFF94_ENERGY>
62.6222

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.929

> <PUBCHEM_SHAPE_FINGERPRINT>
10049733 234 11022948783015887581
10190108 129 17168144473375481066
10439779 11 18338525239363857789
10692045 39 18260552199200208699
10764073 3 18410571764980446372
11374522 58 18197502822915517398
12107183 9 18040720259785131595
12422481 6 17967808358123658910
12778500 126 18409446990851102256
131258 43 11527647706220182387
13165053 371 17835243346788110307
13383661 66 11891327647716720621
13673619 4 13334740137208132343
13751561 76 17203332165832819380
13782708 43 13695868198895534011
13878862 14 15769784550615875036
13947947 63 18341609266416521365
14251764 30 7997970155300638345
14289278 72 18337679603278919806
14767858 380 12247674967915289247
15669420 48 15554438605730692765
15721738 202 14418137288629948742
16708801 149 16845032151020160328
20156587 77 12901839250925653293
20554085 129 17917709068017935139
20775438 99 11599733891576227892
21033648 29 18342189890143898757
2260408 40 17895471557447818828
24204213 265 16199040397133172908
2748736 6 18272936016471472817
3117164 225 18335979852696771050
312425 54 18113897203989003450
354706 35 10806778247718730114
3862424 121 7997961389072245793
4112364 45 18333455318254402761
4371632 12 11599713039467969710
44317340 157 11095343952903460366
44880168 125 13334741271353831721
4756326 101 15840687601230164898
513202 73 16660635237426426111
6201320 77 15068893093250498091
7918774 8 15647046084423001770
86090 222 15936400187375733336
9980921 177 18338243643821796347
9981440 41 18337969973344721931

> <PUBCHEM_SHAPE_MULTIPOLES>
621.01
21.25
3.71
2.58
11.42
0.89
1.61
12.38
-15.71
1.99
-0.78
-3.15
-0.01
-2.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
1343.336

> <PUBCHEM_SHAPE_VOLUME>
342.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$