3117
  -OEChem-09272320583D

 36 35  0     0  0  0  0  0  0999 V2000
    0.4366    1.2142    1.2884 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853    1.8943   -0.1414 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634    2.5308   -0.3252 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6488   -0.3234   -2.1124 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434   -0.1632    0.2701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6357   -0.1810   -0.2029 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.4383   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9367   -1.3544    0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272   -1.4485   -0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346    0.4304    0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581   -0.8371   -1.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356   -1.5801    2.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009   -2.6279    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965    1.4063    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458    1.1106    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4921    0.3674   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4470    0.4443   -0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435   -1.2319    0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456   -1.3027    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -2.2267    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3077   -1.4253   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093   -1.5701   -1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7966   -0.3597    1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350    0.9357    1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492   -1.7441   -1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384   -0.0477   -2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5095   -1.0318   -2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209   -1.7229    2.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034   -0.7335    2.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710   -2.4744    2.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235   -2.6888   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480   -2.5581    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549   -3.5632   -0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9699    2.2202   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1487    0.9069   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9078    1.8475    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3117

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.14
10 0.3
15 0.58
16 0.58
2 -0.14
3 -0.38
4 -0.38
5 -0.66
6 -0.66
7 0.3
8 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00000C2D00000001

> <PUBCHEM_MMFF94_ENERGY>
26.3148

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
12400797 292 18336549416752239128
12553582 1 18336538322471632610
12596599 1 18272100404212592298
12633257 1 18338510846616946211
12932764 1 18040990735160439957
14251739 40 13470130609932960773
14251745 187 17829325035882032538
15375462 189 18186800253406264386
16752209 62 18056476149858271281
18186145 218 18334572455821475020
18522851 12 18260265239681876443
19422 9 18271811279878002181
20442098 301 17986383597667948759
20645477 70 18269826674538266063
23559900 14 17987808397270706663
23598291 2 18411705412808434613
351380 180 13973678374248572969
58051976 378 18048311446929653284

> <PUBCHEM_SHAPE_MULTIPOLES>
334.71
7.4
2.56
1.82
2.22
0.06
0.08
-0.85
0.12
0.2
-0.34
-1.18
-0.74
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
578.367

> <PUBCHEM_SHAPE_VOLUME>
225

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$