11522867
  -OEChem-04252400533D

 37 37  0     1  0  0  0  0  0999 V2000
    4.0727    0.8783    0.7031 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132   -1.4867    0.2628 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0975   -0.1807   -1.4746 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5145    2.1882   -0.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6630    0.9356    0.4149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3462   -0.8188   -0.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7006    0.7923    2.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815    2.2528    1.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1572    0.8261   -0.5716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4881   -1.6272    1.6247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808   -1.4414   -0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0045   -0.4081    0.1568 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6953   -1.1880   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322   -0.7218   -0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996   -0.4712   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881   -0.3803   -1.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342   -1.7674    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2846   -0.1456   -1.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069   -1.5327    0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4028   -0.9424    0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3335    2.0562    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4410    3.1829   -0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4903   -1.4746   -1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3815   -2.4510   -0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5272   -0.1787    1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6611    0.0735   -2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444   -2.3975    1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584    0.4902   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773   -1.9846    1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942    0.7798   -1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3624   -2.0470    1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6938   -1.7419    2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6873    4.1120   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870    3.3056   -1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2288    2.9678   -1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735    3.0722    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    1.5942    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6 20  2  0  0  0  0
  8 21  2  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 30  1  0  0  0  0
 10 20  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 20  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 21 22  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11522867

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
121
91
32
120
93
65
23
117
106
64
16
126
14
44
34
105
125
66
129
24
39
35
128
28
74
101
78
127
15
9
89
62
118
76
10
114
104
85
110
13
100
63
6
7
119
95
46
31
19
90
73
116
56
42
107
109
2
124
123
12
50
20
96
88
21
68
99
54
30
43
113
102
11
67
36
33
115
83
22
5
55
47
25
41
69
97
98
82
77
52
40
57
45
92
27
4
18
111
81
29
94
108
51
87
61
3
58
103
72
80
75
60
17
71
53
26
38
86
48
84
79
49
70
122
112
59
37

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 1.24
10 -0.8
11 0.14
12 0.36
13 -0.14
14 -0.14
15 0.82
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.34
20 0.57
21 0.57
22 0.06
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.37
31 0.37
32 0.37
36 0.5
37 0.5
4 -0.77
5 -0.77
6 -0.57
7 -0.7
8 -0.57
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
4 1 4 5 7 anion
6 13 14 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00AFD33300000001

> <PUBCHEM_MMFF94_ENERGY>
11.3123

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.709

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18269552754335656329
10646746 165 18341052925963477468
10670039 82 18335434460591028388
11552529 35 16371877164391688489
11595378 159 18187352238287105945
11796584 16 11602814692348218545
12107183 9 17611739011917340066
12403259 415 18201727227660106308
12507560 40 18411980234927951758
12596602 18 17313663875123026008
12616971 3 13758077355197727446
12633257 1 15791740680334414441
12644460 14 15864361285135587214
12670546 56 18409164389917927663
12892183 10 18333450936781514678
12916748 109 18411142454296454230
12969540 114 16558457665191736800
13544653 18 13551189974423747382
13583140 156 18271518702453165855
13675066 3 18408044004696417294
13965767 371 17609785193183022173
14178342 30 17822298933680236779
14251764 38 18343022185491132264
15209294 21 18334289847210612822
15239154 128 18413669106320892350
15880784 105 15430036603592468481
17349148 13 17168151173598588115
17844677 252 18343308032886500734
18186145 218 17918278662238342358
193927 3 12973875950100627952
19433438 28 18412829079279145858
200 152 18040718095733791223
20645477 56 17988643033780616022
20645477 70 16415212152417651582
21033648 29 18201428177656316560
21065199 12 18408324358633792503
21315764 268 18412538816794183212
21652331 79 18341331179788640493
23402539 116 18412542133300363487
23402655 69 12535356679090416574
23557571 272 18340497681598123173
23559900 14 17912645705044810390
2838139 119 17489293231758310448
3117164 225 17609195884740843082
341906 21 18335137561848563524
392239 28 18189624998015956203
5104073 3 18262237711896984874
5281201 14 17704082758923014230
90127 26 18412553084844326110

> <PUBCHEM_SHAPE_MULTIPOLES>
402.74
11.39
2.56
1.38
2.23
1.99
0.21
2.82
2.66
-2.54
0.17
0.35
0.1
0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
820.346

> <PUBCHEM_SHAPE_VOLUME>
236.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$