55006179
  -OEChem-04262408053D

 34 35  0     1  0  0  0  0  0999 V2000
    0.6229    1.3364    1.4222 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2996   -2.1107    1.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538   -2.6134   -0.9316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015    1.2133    0.1334 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.6377    1.0397   -1.1399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7592    0.2320   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571   -0.9964   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309    2.1268   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215   -1.6847    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722    1.4923   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187    1.9636    0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103    0.5943    0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351    0.5214   -0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030   -2.1769    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1699    0.1113    1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585   -0.0556   -1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673   -0.4550    0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0157   -0.5384   -0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343   -0.0981   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736    0.6580   -1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520   -1.7020   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4389   -0.7398    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5745    2.4839   -1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356    3.0262    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1601   -2.5545    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4392   -1.0069    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5166    1.3111    0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0965    2.5205   -0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5271    2.6805    1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2950    0.1728    2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503   -0.1261   -2.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0729   -0.8350    1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8020   -0.9823   -1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5491   -2.4396    0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 34  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55006179

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
88
11
128
44
36
69
148
56
102
110
26
28
124
116
127
18
112
93
134
158
59
146
97
32
126
150
145
76
107
113
30
61
109
135
54
155
159
101
90
141
125
50
20
100
17
5
153
142
86
10
66
22
136
41
104
162
105
49
137
27
147
99
40
45
157
67
156
151
72
79
163
81
77
140
143
154
170
92
171
71
19
152
166
57
38
118
3
29
78
63
87
111
94
84
37
58
169
6
161
144
47
89
13
2
48
165
51
120
43
68
25
167
35
164
108
95
85
149
82
117
7
62
12
53
8
119
75
52
115
33
122
23
60
133
172
123
114
65
16
83
70
98
132
121
4
106
80
131
138
73
42
14
24
9
55
39
130
34
160
168
129
64
96
46
31
21
74
103
91
139

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.08
10 0.2
11 0.27
12 0.04
13 0.23
14 0.66
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.65
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.5
4 -0.81
5 -0.57
6 0.27
8 0.45
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 acceptor
3 2 3 14 anion
5 1 5 10 12 13 rings
6 12 13 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
034753E300000001

> <PUBCHEM_MMFF94_ENERGY>
28.7375

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.65

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18408605855080019603
11471102 22 16917348147486483136
12592029 89 17969514701454187257
128993 33 10955661922311250959
14251745 187 18342178821559755870
14251751 93 17676482800783551469
15375358 24 17917704691366957032
16752209 62 18334848433603920195
16945 1 18334573499635833852
18981168 100 10159161405593821992
20645476 183 17385721409168490203
20871999 31 18336276707829978036
20905425 154 18267866081997489855
21634736 98 18041848449009666156
23184049 29 18194115454710960971
232386 152 18334852878773648452
23559900 14 18343303626988260388
23598291 2 17749121005538374284
465052 167 17677919953503783865
568465 68 17489307520502158208
57483677 78 18333730225682792075
59755656 215 18338228255777076253
602551 16 18411133628555028642
8809292 202 18272653419959450568
90525 40 17895753980952983837

> <PUBCHEM_SHAPE_MULTIPOLES>
352.58
7
2.5
1.34
2.31
0.88
-0.05
0.43
0.23
-2.55
-0.23
0.77
0
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
722.923

> <PUBCHEM_SHAPE_VOLUME>
205.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$