2746297
  -OEChem-04192408353D

 32 33  0     0  0  0  0  0  0999 V2000
    0.7422    2.2586   -0.8175 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125   -2.4769   -0.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270   -2.7324    0.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8449    2.1634   -0.1633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6779    0.0590   -0.2929 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409   -0.1280   -2.2135 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863    1.1665   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    0.1227   -0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609    1.4817    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569    1.4002   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8299   -0.5582    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134    0.1079    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020    1.3833    1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054   -0.7043   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3694    0.5564    1.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9211   -0.4874    1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1915    2.2885    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7673   -2.0061    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234   -3.8947   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289   -0.4053    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9853    2.1907    1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9437   -1.5222   -0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930    0.7249    2.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9807    2.0028   -0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5500    2.1347    1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9937    3.3575    0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741   -1.1314    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394    0.4581   -2.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535   -0.8917   -2.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328   -4.2604    0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206   -4.1092   -0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660   -4.3919   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 18  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 27  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2746297

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.2
10 0.72
11 0.4
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.14
18 0.63
19 0.28
2 -0.43
20 0.15
21 0.15
22 0.15
23 0.15
27 0.15
28 0.4
29 0.4
3 -0.57
4 -0.62
5 -0.62
6 -0.9
7 0.1
8 0.1
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 5 acceptor
1 6 cation
1 6 donor
3 4 5 10 cation
6 4 5 9 10 11 12 rings
6 7 8 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0029E7B900000002

> <PUBCHEM_MMFF94_ENERGY>
59.2204

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17774151460949094632
12346177 29 18411971481979618965
12500047 106 18413385445290360560
12553582 1 17690286336073439095
12592029 89 18264783069026418241
12633257 1 18269534101635386976
12788726 201 18120100743071626891
13083527 12 17618763091711823200
13140716 1 18410862087700984889
13544592 145 18200882747138064060
14022349 108 17976541611605680299
14178342 30 18336816602325023618
1420 336 18262519337260892898
14251740 79 17478089002039211214
15006816 218 18122624946590523455
16752209 62 18336831986892888719
17804303 29 18412267207563086292
1813 80 16806162126272502714
19049666 15 17916877798361484508
20028762 73 18272373126948378127
20361792 2 16660634159732668692
20442098 301 18265336298967538992
20905425 154 17475520477802830798
212916 134 18270386196992104425
21421861 104 17756717690525533337
21731516 1 17895470440107442628
22956985 138 17391073634605442259
23184049 29 18192709170696346860
232386 152 18187362160136378068
23559900 14 18271252634204524388
23598291 2 17603592962400934484
23728640 28 18410005563663221091
2748010 2 17756710728557886165
352729 6 18337403711828408101
465052 167 17459209433828266777
58807428 26 18338803299793692905
7364860 26 17836646327571901383
74978 22 18335142032909713509
81228 2 18265048231453340875
9709674 26 18201435912897489748

> <PUBCHEM_SHAPE_MULTIPOLES>
368.18
6.76
3.53
1.24
0.44
3.55
0.16
-2.01
-1.97
-2.82
0.03
1.42
-0.27
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
769.604

> <PUBCHEM_SHAPE_VOLUME>
209.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$