46173271
  -OEChem-06191308143D

 45 47  0     1  0  0  0  0  0999 V2000
   -0.8567    3.2496    0.4079 P   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0242    1.4612   -0.5185 P   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8988   -1.2701   -1.3116 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    0.8390    0.9202 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6710   -0.4524   -1.7879 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003    1.8408   -0.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6781    2.7632    0.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614   -3.0661   -0.9367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5008    1.8211   -0.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527   -3.9218    0.8480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707    4.1949   -0.7737 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4835    3.6495    1.7258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8178   -0.1350   -0.7988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056    2.1541   -1.8331 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.9446    1.6320    0.6696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0870   -2.5597   -1.3735 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.9766   -1.2600   -0.2325 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.3668   -0.7557   -2.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415   -1.3580    0.2099 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577   -3.3590   -0.1020 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3841   -0.3509    1.4170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020   -1.7770    1.7035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869    0.4369    2.5097 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2777   -0.2703    0.2071 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5842    0.2281   -1.1946 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8871    1.6910   -0.9487 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8881    2.0442    0.1447 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5294    2.4695   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770   -1.3258    0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681   -2.6504   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118   -2.5240    0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8539   -2.8180    1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8961   -0.6209    1.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844   -0.6048    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7116    0.1352   -1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194    2.3075   -1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2701    2.8063    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647    1.6726   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6345    3.3614   -1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196   -1.3861   -1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3355    2.7875   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499   -4.3148   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303    0.5449    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275    0.3661    2.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015    1.3186    2.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  2  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  2  0  0  0  0
  4 24  1  0  0  0  0
  4 27  1  0  0  0  0
  5 25  1  0  0  0  0
  5 40  1  0  0  0  0
  6 26  1  0  0  0  0
  6 41  1  0  0  0  0
  7 28  1  0  0  0  0
  8 30  2  0  0  0  0
 10 32  2  0  0  0  0
 19 24  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 42  1  0  0  0  0
 21 29  1  0  0  0  0
 21 33  1  0  0  0  0
 21 43  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  2  0  0  0  0
 23 33  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 34  1  0  0  0  0
 25 26  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  1  0  0  0  0
 26 36  1  0  0  0  0
 27 28  1  0  0  0  0
 27 37  1  0  0  0  0
 28 38  1  0  0  0  0
 28 39  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
M  CHG  4  11  -1  14  -1  16  -1  17  -1
M  END
> <PUBCHEM_COMPOUND_CID>
46173271

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
170
159
88
122
56
89
91
104
116
174
4
124
156
143
110
133
121
118
138
128
164
39
176
132
185
24
61
73
93
137
66
182
71
7
111
33
139
141
155
113
100
161
83
130
52
2
46
114
123
53
103
126
180
18
115
175
105
140
160
57
60
51
162
181
127
38
147
163
157
168
158
131
125
22
166
47
134
42
77
148
142
32
64
129
145
117
86
90
112
9
11
72
177
81
45
85
31
98
173
179
184
178
19
41
150
97
120
21
74
5
59
43
95
135
75
172
82
144
151
44
152
35
107
96
30
14
78
106
58
49
28
99
26
62
136
80
8
154
92
183
67
65
25
54
69
119
84
68
165
109
12
76
20
37
27
48
23
36
167
169
15
101
70
87
153
29
3
102
34
16
79
6
40
63
50
94
149
10
171
146
13
55
108
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 1.44
10 -0.57
11 -0.95
12 -0.95
13 -0.54
14 -0.95
15 -0.95
16 -1.03
17 -1.03
18 -1.03
19 -0.47
2 1.44
20 -0.54
21 -0.55
22 -0.66
23 -0.85
24 0.58
25 0.28
26 0.28
27 0.28
28 0.28
29 0.21
3 1.37
30 0.69
31 0.12
32 0.77
33 0.55
4 -0.56
40 0.4
41 0.4
42 0.37
43 0.4
44 0.4
45 0.4
5 -0.68
6 -0.68
7 -0.55
8 -0.57
9 -0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
22
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 17 acceptor
1 18 acceptor
1 20 donor
1 21 donor
1 22 donor
1 23 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 8 acceptor
4 3 16 17 18 anion
5 19 20 29 30 31 rings
5 4 24 25 26 27 rings
6 21 22 29 31 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
18

> <PUBCHEM_CONFORMER_ID>
02C08C5700000001

> <PUBCHEM_MMFF94_ENERGY>
81.9791

> <PUBCHEM_FEATURE_SELFOVERLAP>
111.964

> <PUBCHEM_SHAPE_FINGERPRINT>
108634 29 18265615558147326468
12788726 201 18412541041629557744
13383661 66 17414735446546207590
13402501 40 18119526793516900397
14395042 70 15111743062840202657
14931854 50 18409721893842022237
17492 54 18042110106943943381
17909252 39 18201994387727395942
19930381 70 18266453390096982607
20764821 26 18263946443371734508
20775438 99 18054763312442298143
21634736 98 18049721819779104182
22907989 373 17897190067708884836
238 59 18334569191719962222
437795 51 18187362147963652367
463206 1 18268705017885447317

> <PUBCHEM_SHAPE_MULTIPOLES>
577.73
8.23
5.14
1.84
0.55
0.62
0
0.17
-5.17
-0.47
0.44
-1.44
-0.12
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
1191.506

> <PUBCHEM_SHAPE_VOLUME>
331.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$