69507
  -OEChem-06042102363D

 29 28  0     1  0  0  0  0  0999 V2000
   -4.2067   -0.2200   -0.0580 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515   -0.4083   -1.4323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541    0.9415    1.6802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898    0.4997    0.2336 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    1.9967   -0.4313 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3356    0.5497   -0.8237 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724   -1.7404    0.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0814   -1.6412    0.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0859   -0.6226   -1.6195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4181    0.5926    0.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395   -0.0278   -0.0595 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3939    0.6629    0.2818 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2054    0.7704    0.2882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5957   -0.2115   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286    0.0734   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220   -1.2152    0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887   -0.9584    0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818    1.6187   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2184    1.0246    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012   -0.4528   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5792   -1.1389    0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3956   -1.1998   -1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681    0.0985    2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8568   -1.0076    1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0507   -1.9596    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.7837   -1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9987   -1.9936   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8574   -2.2408    0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8685   -1.0011   -2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69507

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.51
10 -0.7
11 0.28
12 0.28
13 0.34
14 0.28
15 0.45
16 0.34
2 -0.68
22 0.4
23 0.4
26 0.4
27 0.4
28 0.5
29 0.5
3 -0.68
4 -0.55
5 -0.68
6 -0.57
7 -0.68
8 -0.77
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 10 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 7 donor
1 8 acceptor
1 9 acceptor
4 1 8 9 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
10

> <PUBCHEM_CONFORMER_ID>
00010F8300000001

> <PUBCHEM_MMFF94_ENERGY>
-11.3821

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.037

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 16559032696756280237
11401426 45 16988840579741674245
12916748 109 14562532877312443805
13167823 11 18333731338169271803
13690532 89 18410855439022675010
14252887 29 14189585147204344956
14911166 2 14562537262568939946
17834072 33 18041002868864940420
17834072 8 17530958064755605599
17862501 102 17989202625285590690
18186145 218 17385717028338823417
19784866 240 18336832970830822050
200 152 18413107251362507704
20279233 1 16630530635455314125
20281475 54 18342171228358185375
20645477 70 18040999518896347418
20871999 31 13696172711923735752
22485316 2 18335420196624452707
22646028 1 18201714063601194215
23402539 116 18272083890400825629
23402655 69 16443335460399908005
23557571 272 18271249318110366189
23559900 14 18261110811716267176
26918003 58 18343301453070274387
4072396 5 17489303044908878567
42 15 18335422352587317371
465052 167 18412550907470090998
4990 188 16660360376894308866
5104073 3 17489021682202984211
522135 26 18186802482979574340
5374978 207 17346875646332120160
633830 44 16081084909283750375

> <PUBCHEM_SHAPE_MULTIPOLES>
280.3
11.06
1.39
1.09
4.54
0.12
-0.11
3.47
-0.33
-0.99
0.17
0.36
0.01
-0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
526.476

> <PUBCHEM_SHAPE_VOLUME>
174.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
