1767949
  -OEChem-04262414433D

 37 37  0     0  0  0  0  0  0999 V2000
   -4.4434    0.4623    0.0710 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1851    2.2590   -0.3570 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038    3.0582    0.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7364   -0.0370   -0.0685 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5582    1.9669   -0.3974 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785    1.2601   -0.3473 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4274   -2.3834    0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8575   -0.9216    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553   -2.5784    1.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735   -2.8519   -0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2953   -0.7998    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7610   -2.2009    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7821    1.3397   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935    1.0712    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030   -0.3232    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120    1.6517    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560    1.8931    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8861   -2.8663   -1.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3317   -2.9943    0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5140   -0.8166   -0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4222   -0.5946    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3488   -3.6431    1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665   -2.2067    2.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -2.0667    1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7175   -2.3346   -1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2739   -2.6942   -1.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576   -3.9239   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136   -0.4393    0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0555   -2.7832    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7264   -2.2638    0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391   -0.9694    0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4699    2.6978   -0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852    2.9669   -0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6167   -2.3449   -1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125   -3.9050   -0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9259   -2.8646   -1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635    0.3479   -0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  0  0  0  0
  6 17  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 18  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1767949

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.08
11 -0.14
12 0.18
13 0.5
14 -0.09
15 -0.15
16 -0.11
17 0.72
2 -0.38
28 0.37
3 -0.57
31 0.15
32 0.15
33 0.37
37 0.37
4 -0.73
5 -0.43
6 -0.43
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
3 7 9 10 hydrophobe
5 1 11 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
6

> <PUBCHEM_CONFORMER_ID>
001AFA0D00000001

> <PUBCHEM_MMFF94_ENERGY>
24.9875

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.17

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18412831282602624102
117890 22 18341056203007992454
12555020 224 18265322925014464013
12596599 1 18199761236556449018
13533116 47 18342737403964116329
13911882 115 17916867899111194774
14251705 54 18411140238066929686
15003188 105 18261106434860593762
15099037 8 18338519638283353224
15196674 1 18409731793609594336
15352361 1 18337954463700253282
15537594 2 18267040499157034735
17492 89 18410858754500901599
20281475 54 18411419544280516585
20291156 8 18409166584498263099
20621476 51 18271795813970321143
20645477 70 18408886209238921588
20681651 13 18202291324623166089
21054139 6 18265616674907622756
21315759 227 17823979150535332667
21634736 98 18262241015032809682
21673915 165 18339079414287337814
235170 7 16950834929298407319
23559900 14 18411695465949085040
314173 41 18263933150505806708
4283 87 18335133180950526459
463206 1 18194124242320160843
5309563 4 17689443002492716603
556388 4 18336823194884019043
6823239 73 17986685783457164958
9709674 26 18261399978531025010

> <PUBCHEM_SHAPE_MULTIPOLES>
357.32
9.78
4.15
0.91
1.05
1.31
0.06
3.26
-0.57
-1.65
-0.18
-0.23
0.63
-1.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
690.57

> <PUBCHEM_SHAPE_VOLUME>
219.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$