68502516
  -OEChem-04192406323D

 55 60  0     1  0  0  0  0  0999 V2000
   -6.2118    2.0613    1.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1659    0.7151    0.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4733   -2.8169    0.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3374   -1.0218   -1.0531 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.2395    0.7129   -0.2800 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579   -0.3369    0.5153 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5028   -0.7849    0.3116 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9935    2.5070   -0.2289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114   -0.6861   -0.3617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3884   -1.9803    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2304    0.1861   -1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996   -1.6867    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557    0.2729   -0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848   -0.6052    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949    1.1172   -1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5791   -0.6089   -0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2466   -1.8127   -2.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064    1.2927   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6775    0.5792    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7193   -1.3943   -0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9246    0.9452    0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9707   -1.0008   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285    0.5290    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0405    0.1764    0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140    2.6484   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8679    1.1930    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6336    1.9092    1.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    3.2051   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9900    0.4295    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6226   -1.4831    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8825   -0.9265    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1486   -3.3352    0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2880   -0.1332    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0533   -2.6022    0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204   -2.5848   -0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6665    1.1906   -1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1724   -0.1924   -2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970   -2.6020    0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -1.3714    1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581    1.9298   -1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266   -1.9295   -2.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8307   -1.3491   -3.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216   -2.8281   -2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364    1.2380    0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6633   -2.3274   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8519   -1.6047   -0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    3.2847   -0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1399    2.7796    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8439    1.8787    2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0249    4.2593   -0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9743    0.8929    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.5165    0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1986   -4.4051    1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119   -3.2186   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182   -2.8619    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 27  1  0  0  0  0
  2 24  1  0  0  0  0
  2 27  1  0  0  0  0
  3 30  1  0  0  0  0
  3 32  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6 14  2  0  0  0  0
  7 23  1  0  0  0  0
  7 30  2  0  0  0  0
  8 26  2  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 40  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 23  2  0  0  0  0
 18 25  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  2  0  0  0  0
 20 45  1  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 26  1  0  0  0  0
 25 28  2  0  0  0  0
 25 47  1  0  0  0  0
 26 29  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 31  2  0  0  0  0
 29 51  1  0  0  0  0
 30 31  1  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68502516

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.36
11 0.18
12 0.18
13 -0.18
14 0.11
15 -0.3
16 0.1
17 0.37
18 -0.02
19 -0.15
2 -0.36
20 -0.15
21 0.08
22 -0.15
23 0.31
24 0.08
25 -0.15
26 0.31
27 0.56
28 0.16
29 -0.15
3 -0.36
30 0.39
31 -0.15
32 0.28
4 -0.84
40 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 0.59
50 0.15
51 0.15
52 0.15
6 -0.71
7 -0.62
8 -0.62
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 4 cation
1 6 acceptor
1 8 acceptor
5 1 2 21 24 27 rings
5 5 6 13 14 15 rings
6 16 19 20 21 22 24 rings
6 7 23 26 29 30 31 rings
6 8 18 23 25 26 28 rings
6 9 10 11 12 13 14 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>
1

> <PUBCHEM_CONFORMER_ID>
041543F400000004

> <PUBCHEM_MMFF94_ENERGY>
115.7708

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.117

> <PUBCHEM_SHAPE_FINGERPRINT>
10075450 59 17769653105731182838
10299344 5 18412543223409315671
10411042 1 18118958085179030042
10580692 12 18411136926520232135
11456790 92 18187920647908936536
11475781 23 16486984972479806437
11524674 6 15864069906064577417
11719270 70 17203895145413266678
12107183 9 18413107238546203391
12236239 1 18413387657377677687
12717326 120 15286508585529277467
13167372 99 18342741822984401221
13533116 47 18409726270941028176
13782708 43 15285356245582070497
13785724 45 18053667971702695318
14251764 18 18341893008713393271
14344974 204 16299815220438425627
14347424 109 18411135840532076208
14747281 78 17895493504899428980
14849402 71 18337675329507599409
15131766 46 16125816448971160160
15183329 4 18336255808234422046
15276724 80 18335415764071056356
15301273 46 16950561061151460565
15328829 1 18130791131230033426
15400415 2 18117834628538028542
15419008 47 16081081593500790965
15461852 350 17131540701328038901
1577012 14 18342740736784761525
17899979 129 18117001186140803964
19302320 297 18341624724099031921
20105231 36 16732703839782116402
20554085 129 16056876909966893495
21130935 74 18335702775556101355
21591340 7 18343580734236406149
21756936 100 18201718479756236439
21781051 124 14634868626665704816
22956985 138 13409006568613057464
2303208 19 16732977613602779423
23081809 10 18200868573788205039
23191077 185 17702651310979959933
23522609 53 18266756820688762581
23559900 14 18115860975354756348
23569943 247 17823684287792276042
255183 451 18126288546260118526
2747138 104 16515406274553323813
2838139 119 17775562053290718489
3009799 131 14405186170645129163
3663271 9 18411701015188671635
394071 54 18040432209471602838
397830 11 16009605727118997629
4073 2 18115590494793002546
4093350 32 17988925561762928886
437795 51 16950280676695991250
44555599 121 18342181093629552337
44880568 143 14189580719799802707
5104073 3 17969214715247370440
5758199 1 18334016120476249337
58083652 198 18188193382279338677
5911458 16 18343305851396399665
59755656 520 18261107513239873523
6299153 45 18412267203394498993

> <PUBCHEM_SHAPE_MULTIPOLES>
616.03
23.71
2.97
1.24
18.43
0.01
0.26
5.93
-7.27
-4.11
-0.35
1.64
-0.15
-3.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
1387.161

> <PUBCHEM_SHAPE_VOLUME>
324.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$