11778518
  -OEChem-12282219103D

 38 38  0     1  0  0  0  0  0999 V2000
    3.7286    0.7605   -1.1364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197    0.7957    1.6735 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6105   -2.4120   -0.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259   -3.8632    0.5591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8641    1.8993    0.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795   -0.3865   -0.3191 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456    3.1435    0.2447 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4768   -1.6216    0.2344 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7529    1.9112   -0.3581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8457   -2.0271   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2896    1.9214   -0.4316 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2128    0.7377    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9208   -0.9762   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4958   -2.7424    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924    1.9818    0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680   -1.0117    0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0406    0.0039   -1.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7618   -0.0411    0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0343    0.9746   -1.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8949    0.9521   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244   -1.4862    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447    1.8363   -1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828   -2.2380   -1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066   -2.9741   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071    2.7864   -1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -0.3676   -1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790    1.9919    0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225    2.8752    1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760    1.0941    1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214    3.9490   -0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5719    3.2295    1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701   -1.7799    1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3781    0.0299   -2.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6969    0.8098   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4253   -0.0693    1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1330    1.7457   -1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2358   -3.1646   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3653    1.7314    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 34  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  1  0  0  0  0
  3 37  1  0  0  0  0
  4 14  2  0  0  0  0
  5 20  1  0  0  0  0
  5 38  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11778518

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.68
10 0.14
11 0.28
12 0.57
13 -0.14
14 0.66
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.08
26 0.37
3 -0.65
30 0.36
31 0.36
32 0.15
33 0.15
34 0.4
35 0.15
36 0.15
37 0.5
38 0.45
4 -0.57
5 -0.53
6 -0.73
7 -0.99
8 0.36
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 cation
1 7 donor
3 3 4 14 anion
6 13 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00B3B9D600000001

> <PUBCHEM_MMFF94_ENERGY>
38.7126

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.883

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18266197190976577945
10382601 240 18114174212009828456
104564 63 17478328639058566727
1100329 8 17401768519066890756
12173636 292 17978790434759343277
12422481 6 18045186442211204240
12592029 89 18336835280795019555
12895836 83 17680456590963617476
13140716 1 18408878538580636634
13464514 151 18412833477499620030
14123255 52 18339922718262783937
14251751 93 18265893751231082506
14713325 29 17756718794669998274
15309172 13 18191018108991183565
1813 80 17626674803739521558
18186145 218 18200604725420697260
18219364 16 18335695113386919853
18785283 64 18261118447651174011
19784866 34 18341610447199672784
19784866 9 18412542094070144466
20510252 161 17692529331261891003
20671657 1 18341607092835476439
20681677 76 18335140865527610099
21041028 32 17978228262179002757
21524375 3 18127130998739276079
21731228 192 18192711361071632634
23175994 123 17977389330723571631
23419403 2 17536638115854439658
23557571 272 16824182425639781436
23559900 14 17604724248766751023
23598291 2 17987501663802350871
25 1 18410577309704058286
305870 269 18410290349811673227
3091708 16 9404359888829917634
350125 39 18267304411939112739
633830 44 18272933868623750212
7364860 26 18410010996606874695
9862522 239 18044910550164548044

> <PUBCHEM_SHAPE_MULTIPOLES>
372.28
7.45
3.65
1.12
2.61
2.44
0.05
-5.5
0.21
-2.64
0.25
0.05
-0.18
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
762.102

> <PUBCHEM_SHAPE_VOLUME>
213.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$