11193907
  -OEChem-09042104093D

 37 36  0     1  0  0  0  0  0999 V2000
    3.3350   -0.4272    0.5044 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608    0.4984   -2.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803    2.6810    1.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0762   -0.3588    2.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0904    3.3018   -0.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5849    0.4357    0.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077    0.8779   -0.0804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1049   -1.7620   -0.9946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9228   -0.6541   -0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7636   -0.1549   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0368   -1.3134   -0.0980 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6031    1.4867   -0.6164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6329    0.4312   -0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6627    0.4352   -0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426    2.5830    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6665   -0.3277    0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4523   -1.5540   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1703   -2.4213    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1050   -3.7576    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5388   -1.3721   -1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260    0.1930   -1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044    0.6288    0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590   -0.9807    0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3107    1.9916   -1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6583   -2.1786    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421    0.7603    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017    0.9178   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2384   -0.3143   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7269   -2.4246   -1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8069   -2.2731   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8771   -2.1556   -1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890   -0.9711   -0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488    3.3888    2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4784    0.2897    2.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8047   -1.9351    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6613   -4.3330    1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5008   -4.2982   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  3 33  1  0  0  0  0
  4 16  1  0  0  0  0
  4 34  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11193907

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.46
10 0.06
11 0.33
12 0.36
13 0.57
14 0.23
15 0.66
16 0.66
17 0.37
18 -0.29
19 -0.3
2 -0.57
26 0.37
29 0.36
3 -0.65
30 0.36
33 0.5
34 0.5
35 0.15
36 0.15
37 0.15
4 -0.65
5 -0.57
6 -0.57
7 -0.73
8 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 cation
1 8 donor
3 3 5 15 anion
3 4 6 16 anion
4 1 14 17 18 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00AACE3300000001

> <PUBCHEM_MMFF94_ENERGY>
22.524

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.015

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17916593171268941415
12107183 9 18270687450635831633
12596602 18 17561358491743331386
12633257 1 18202009828081954407
12760667 363 18261674749291159458
13103583 49 18060141998702410186
13533116 47 18269270334877610155
13911852 28 18266452118829478102
13955234 65 18266177412905621432
14251732 14 14418430879192092731
14251764 30 18041287586099582331
14252887 29 17604987190178981189
14739800 52 16987427805905259656
17868525 174 18343018882719291025
1813 80 18271531897135732510
193927 3 18041001683501945970
20645477 70 18261660584203635158
20832881 197 18334580092273243154
23559900 14 17240202157444204647
314194 84 18407761426351026126
3421961 26 18410569596348969928
345986 75 18131071489968700392
5104073 3 17987808526652488459
621550 5 17967531229780563060
7970288 3 18338509730174252406
9841814 1 18272098201463893300

> <PUBCHEM_SHAPE_MULTIPOLES>
355.55
12.89
3.49
1.38
6.41
0.5
-0.07
-12.12
-3.05
-6.86
-0.85
1.09
0.15
-0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
673.897

> <PUBCHEM_SHAPE_VOLUME>
218.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$