10904838
  -OEChem-10101916013D

 46 48  0     0  0  0  0  0  0999 V2000
   -0.0146    1.6956   -0.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106   -0.7758    0.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0926   -2.4686    1.6230 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.4947   -0.9218    0.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3287   -1.3588    1.0897 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.8850    0.5085   -2.4564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    0.9422   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4503    0.6720    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8529   -0.2943    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2370   -0.5689    0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651    1.4297   -0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383   -1.0522    0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5488    2.6098    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188   -2.0161   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8291    1.2187   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949    2.2973    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829   -2.0487   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913    1.4005    1.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    2.9012   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252   -1.5693   -1.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0844   -2.5574    0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7437    1.1078    1.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3036    2.6085   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863   -1.5993   -1.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455   -2.5874    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6998    1.7118    0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8963   -2.1083   -1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4223    0.8235   -1.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169    2.3970   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456   -2.0115    1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240    2.5948    1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231    3.6228   -0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316   -2.1513   -1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4622   -2.8405    0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4964    1.1598    0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7199    2.3142   -0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6611    0.9369    2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552    3.5996   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251   -1.1668   -2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7446   -2.9299    1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0525    0.4121    2.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482    3.0777   -0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3376   -1.2244   -2.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1545   -2.9819    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7526    1.4832    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9562   -2.1302   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5 10  1  0  0  0  0
  6 28  3  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 28  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 37  1  0  0  0  0
 19 23  2  0  0  0  0
 19 38  1  0  0  0  0
 20 24  1  0  0  0  0
 20 39  1  0  0  0  0
 21 25  2  0  0  0  0
 21 40  1  0  0  0  0
 22 26  2  0  0  0  0
 22 41  1  0  0  0  0
 23 26  1  0  0  0  0
 23 42  1  0  0  0  0
 24 27  2  0  0  0  0
 24 43  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
10904838

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.36
10 0.13
11 -0.15
12 -0.15
13 0.42
14 0.42
15 0.34
16 -0.14
17 -0.14
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.36
29 0.15
3 -0.52
30 0.15
37 0.15
38 0.15
39 0.15
4 -0.52
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 0.91
6 -0.56
7 0.08
8 -0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 6 acceptor
6 16 18 19 22 23 26 rings
6 17 20 21 24 25 27 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
00A6650600000006

> <PUBCHEM_MMFF94_ENERGY>
103.7292

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.76

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 17909275675972485969
11578080 2 16879043313831506350
11963148 33 18049719921378452643
12422481 6 18127664146800672674
12592029 89 18267875054363097256
13140716 1 18268437844996683072
133893 2 18126035774005716016
13402501 40 18411140238725936010
13533116 47 18131063831683665865
13540713 4 18260550069692358609
14790565 3 16899061860547448976
14931854 50 18194429770004598148
17492 54 18266764449594275612
18222031 100 17845369955847979758
20691752 17 17894924992335708944
20721686 56 18340481189076843194
20775438 99 18129080338282179982
21033648 29 17531525374781490213
21279426 13 18336261237542848869
22182313 1 18334016129314077699
23559900 14 18333734589295718158
3298306 158 18268153226594638908
4015057 19 18341883087866492569
4093350 32 17703800193515174983
460360 51 18335151860069265057
508706 21 18188484666966731893
5104073 3 18339376205571010091
513532 50 16917064465439888468
5326457 24 17774424084293315591
57828716 16 15357698605016307595
59755656 215 18338804540474745073
6823239 73 18408323259448868594
7495541 125 18336272249701787186
9709674 26 18408321112186831209

> <PUBCHEM_SHAPE_MULTIPOLES>
542.79
12.51
3.65
1.58
12.05
0.37
0.47
-1.81
2.37
-5.07
-0.14
0.67
-0.42
2.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
1174.207

> <PUBCHEM_SHAPE_VOLUME>
294.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$