68885800
  -OEChem-05072413013D

 66 69  0     0  0  0  0  0  0999 V2000
    3.5711    2.1086   -0.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6308   -2.5477   -0.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6791   -0.0435    0.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6408    0.9854    0.7032 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328    0.4790   -0.4477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1411   -0.7246    0.2639 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1262   -0.1703   -0.2902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8656    1.5695    0.4016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6822   -2.4451   -0.1865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258    0.0621    0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8064    1.3793   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732   -0.3482   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    0.6882    1.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3293    0.7632   -1.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3303    1.8108    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9393    0.5904    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568    0.9208   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4187   -1.0669    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1313    1.1931    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4677   -0.1545   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5376   -0.1505   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1546    2.1357    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7946   -0.5365   -0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2625   -1.3398   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2045    1.0747   -0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4766    1.7637   -0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7973    0.4263   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6133   -3.0140   -1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0137   -3.2920    0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542   -1.3038   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    1.1107   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3210   -0.0787   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2492   -3.0881    1.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2960    1.2430    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429   -0.8357    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560    2.2745   -1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070   -1.2156   -0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182   -0.6814   -1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711    1.0784    2.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392   -0.0927    1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0578    0.3670   -2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0464    1.5523   -1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465    2.6676    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767    2.1598    1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772    1.9804    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542   -0.5160   -0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028   -1.0946   -0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9301    3.1892    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0765   -1.5734   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7183    2.0378   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2534    2.5217   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8234    0.1354   -0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6875   -4.1065   -1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6606   -2.7614   -1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4252   -2.6352   -2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4691   -4.2346    0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7259   -2.8004    1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1108   -3.5297    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2206   -2.2299    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0513    2.0953   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7222   -4.0300    0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5773   -2.4055    1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1344   -3.2915    1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3768    1.0828    0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0004    1.8280    0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1146    1.7797   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 24  1  0  0  0  0
  2 33  1  0  0  0  0
  3 32  1  0  0  0  0
  3 34  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  4 45  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 46  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  2  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  7 47  1  0  0  0  0
  8 16  2  0  0  0  0
  8 19  1  0  0  0  0
  9 18  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 48  1  0  0  0  0
 23 27  1  0  0  0  0
 23 49  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  2  0  0  0  0
 25 50  1  0  0  0  0
 26 27  2  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 32  2  0  0  0  0
 30 59  1  0  0  0  0
 31 32  1  0  0  0  0
 31 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
 34 64  1  0  0  0  0
 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68885800

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.57
10 0.37
11 0.3
16 0.72
17 0.69
18 0.41
19 0.31
2 -0.36
21 0.12
22 -0.15
23 -0.15
24 0.08
25 -0.15
26 -0.15
27 -0.15
28 0.37
29 0.37
3 -0.36
30 -0.15
31 -0.15
32 0.08
33 0.28
34 0.28
4 -0.87
45 0.4
46 0.37
47 0.37
48 0.15
49 0.15
5 -0.73
50 0.15
51 0.15
52 0.15
59 0.15
6 -0.62
60 0.15
7 -0.55
8 -0.62
9 -0.84

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 7 donor
4 4 6 8 16 cation
6 10 11 12 13 14 15 rings
6 19 20 22 23 26 27 rings
6 21 24 25 30 31 32 rings
6 6 8 16 18 19 20 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>
12

> <PUBCHEM_CONFORMER_ID>
041B1D2800000001

> <PUBCHEM_MMFF94_ENERGY>
136.3983

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.906

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17561362876893845372
10299344 5 18408323280812889332
10369192 42 11169910602447638825
10580692 12 18408040693513917725
10674148 151 17749388169821347257
11135926 11 16587739841667221467
11315181 36 17632861924105833329
11331351 85 17894916200553959861
11456790 92 11167945736978587462
11719270 70 17917712374715556927
12013929 94 18270683181196038198
12082328 90 18261111911512828831
12144603 126 18411138039518083732
12643181 29 18343584058340743551
12728208 25 17632300038444802378
13617811 41 15285644261883650494
13885169 127 18409449163793583533
14118638 360 15769505226853023604
14251764 46 17775284958964255092
14394314 77 18409451362378761864
15183329 4 16370724829082477032
15347591 1 18192716863679560965
15510794 2 17989211426132419238
15728490 51 18343864442343254046
18603816 31 17703496771656418501
19841028 212 18335700486971645946
23559900 14 18271519910367741393
24771293 8 12391522996018671440
249057 25 18340504303863810864
3633792 109 18261395520545155344
4073 2 18041848422902245955
4339292 15 17060045000966310623
44389302 135 18337664223793168274
44802255 64 17604136057928847967
4625314 4 18413109463735181060
4874694 18 18343580729372181815
58083652 198 16343701066913122817
6009941 240 18409168818482643639
6126387 218 18409166601862930456
6691757 9 15410897396625462535
67123 10 18413670210349351780
99344 41 18410575076321707350

> <PUBCHEM_SHAPE_MULTIPOLES>
652.21
34.38
2.83
0.99
30.84
2.54
-0.04
0.73
1.7
-2.49
-0.21
-0.53
0.24
-1.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1392.845

> <PUBCHEM_SHAPE_VOLUME>
360.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$