12600
  -OEChem-04192410303D

 28 27  0     1  0  0  0  0  0999 V2000
   -1.2555   -1.6107   -0.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154    0.9204   -1.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988    1.2332    0.9740 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897   -1.2498    1.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9752    0.4400   -0.2124 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937    1.3876    0.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9086    0.3608   -0.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2977   -0.5616    0.0868 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0205    0.2387    0.0213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5685    0.2878   -0.1068 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2790   -0.6294    0.1997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8917   -0.4770   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652    0.1926    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153   -0.5328   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598   -1.0363    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    1.0023    0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102    0.8552   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308   -1.3988   -0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0231   -1.0066    0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504   -1.2010   -0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584   -2.3005   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386    1.5667   -1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2535    1.9151    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699   -0.5557    2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499   -0.9660   -1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530   -1.3232    0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0332    0.9541    0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7149    1.0097   -1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5 12  1  0  0  0  0
  5 27  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12600

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 0.28
11 0.34
12 0.28
13 0.45
14 0.34
2 -0.68
21 0.4
22 0.4
23 0.4
24 0.4
27 0.4
28 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.57
7 -0.68
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 7 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0000313800000001

> <PUBCHEM_MMFF94_ENERGY>
23.4344

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.003

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17167866361342201918
11062470 55 14201398283016331629
124424 183 15985106327186773630
12815109 37 11602539836037326215
12932764 1 18187910790415471038
14993402 34 18410853261458360287
15775835 57 18334011683405799858
17834072 33 18271806873278278604
17834076 25 17167863058718112069
18186145 218 18187635959911396900
187816 3 16702304550987402827
190213 19 18407761443023953978
20279233 1 15068628158308674129
20645477 70 17531798044347406147
21119208 17 18201440289622112526
22485316 2 11963389656863990313
23402539 116 17489583455261344029
23402655 69 18411413978044735357
23559900 14 17775279512824047336
366044 4 18272652346518378591
4990 188 18413112749152988990
58051976 100 17775001331908054422
69090 78 18131067151555969303

> <PUBCHEM_SHAPE_MULTIPOLES>
247.03
8.32
1.2
0.93
0.54
0.06
0.09
-1.05
-0.76
0.01
0.07
-0.08
0.08
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
472.229

> <PUBCHEM_SHAPE_VOLUME>
150.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$