24792494
  -OEChem-04182423153D

 47 50  0     0  0  0  0  0  0999 V2000
    3.7324   -2.3814   -0.8136 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899    2.4233   -1.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3898    0.6606   -0.8938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4899   -1.1214    1.7123 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924   -1.7104    0.6268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549   -1.9117   -1.6738 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    0.7180    1.2032 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393   -2.1490   -1.7414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770   -1.2534   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067   -0.9758    1.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5592   -1.5690   -0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714   -1.4801    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1271   -1.1745   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2586   -0.8217    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9314   -0.6223    2.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1602   -0.5509    1.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5866   -0.7365   -0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9134    2.0819    1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9912   -2.0416   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    2.1728    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4602   -1.3155    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404    2.0313   -0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4383    2.3984    1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0915    0.1200    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0563    2.1157   -1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8458    2.4828    0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368    2.3415   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4131    2.2689   -2.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425   -0.9803    2.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053   -1.3826   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565   -0.4093    3.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0446   -0.2753    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4032   -0.9483    0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6621   -1.4679   -1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7317    0.2659   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6061    2.6896    0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380    2.4734    2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676    0.1785    2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5504   -1.4020    0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1394   -1.6383    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792    1.8672   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719    2.5071    2.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0204    1.9980   -2.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939    2.6573    1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772    2.3561   -2.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920    1.2739   -2.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8946    3.0694   -2.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 21  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 24  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 29  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  0  0  0  0
  7 38  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 23 26  2  0  0  0  0
 23 42  1  0  0  0  0
 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24792494

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.33
10 -0.15
11 0.26
12 0.11
13 -0.15
14 -0.14
15 -0.15
16 -0.15
17 0.14
18 0.44
19 0.72
2 -0.36
20 -0.14
21 0.29
22 -0.15
23 -0.15
24 0.57
25 -0.15
26 -0.15
27 0.08
28 0.28
29 0.27
3 -0.57
30 0.15
31 0.15
32 0.15
38 0.37
4 0.03
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.57
6 -0.26
7 -0.73
8 -0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 7 donor
3 5 8 19 cation
5 4 9 10 11 12 rings
6 20 22 23 25 26 27 rings
6 5 6 8 11 12 19 rings
6 9 10 13 14 15 16 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>
8

> <PUBCHEM_CONFORMER_ID>
017A4DAE00000001

> <PUBCHEM_MMFF94_ENERGY>
65.6302

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.97

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18408889524906428760
10708813 3 17843400932264438390
1100329 8 17177413188830695459
12422481 6 18266197070955014129
12467345 10 17274539953156585847
12788726 201 18040434404031748720
13140716 1 18124031497362485274
13149001 5 17976528426045934621
13402501 40 18335977606170444885
14251757 17 18264192635160564221
14840074 17 18046346603019899336
15848702 151 18273500074109510619
17357779 13 18408040697581674481
20905425 154 18336536127806803645
21285901 2 18260823826053877245
22182313 1 18339912728384904024
23184049 59 18269556203062019690
23352939 185 18273495659178341163
23419403 2 18339357474585810637
238 59 18056168350963556988
3052486 1 17241319171232685933
4112364 45 17417830430571600753
469060 322 17388851628578403409
508706 21 18040712524981574453
70251023 43 18196660592133476554

> <PUBCHEM_SHAPE_MULTIPOLES>
543.43
8.14
3.54
1.86
1.36
1.61
0.17
-3.15
-0.16
-1.19
0.83
0.93
0.39
1.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
1178.028

> <PUBCHEM_SHAPE_VOLUME>
300.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$