15415
  -OEChem-05122417583D

 38 37  0     1  0  0  0  0  0999 V2000
   -0.2688   -1.1774   -1.0784 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2571   -1.3348   -0.4353 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156    2.0627    0.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0634    0.0952   -0.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7681   -2.8769   -0.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3158   -0.9978    1.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486    1.9582   -1.8787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455   -0.4240   -1.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463   -1.1323    0.9887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    0.3439   -0.2837 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8282    0.5862   -0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4792    1.5286   -0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800   -0.2707    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9196    3.2176    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0837   -0.6121    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500    3.6824    1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4379   -0.0936    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0609   -3.8868    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5654   -0.6684    1.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370    0.2154    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    0.4258   -1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773    1.6307   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912    4.0144   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034    2.9604   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547   -0.4536    1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085   -1.6825    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739    4.5655    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7787    3.9256    2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1667    2.8890    1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2431   -0.6139    0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5214    0.9800    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5745   -0.2286   -0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647   -4.7977    0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777   -3.5845    1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127   -4.0928   -0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4392   -0.5941    2.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3001   -1.4466    1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9111    0.2936    1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15415

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.48
10 0.29
11 0.06
12 0.66
13 0.66
14 0.28
15 0.28
18 0.28
19 0.28
2 1.49
3 -0.43
4 -0.43
5 -0.55
6 -0.55
7 -0.57
8 -0.7
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 7 acceptor
1 8 acceptor
1 9 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
00003C3700000001

> <PUBCHEM_MMFF94_ENERGY>
17.6089

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
11357001 24 18408606933090488961
12633257 1 17703523163170304961
12788726 201 18269537399859000699
13140716 1 18268433618822709919
200 152 17240195552248713718
21650355 55 18341051925325943555
23402539 116 18187918526205933310
23557571 272 18412258463083486166
238078 22 18187640370959283278
59755656 520 18196651783555777684
81228 2 18335701611450626277

> <PUBCHEM_SHAPE_MULTIPOLES>
357.62
8.97
4.04
1.37
19.17
0.76
0.02
-1.81
2.97
-6.64
0.69
-1.07
0.29
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
650.486

> <PUBCHEM_SHAPE_VOLUME>
229.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$