24896610
  -OEChem-04232406143D

 41 44  0     0  0  0  0  0  0999 V2000
    2.2610    4.0788   -0.9724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018   -1.6320   -0.3313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1088    1.6015    0.1329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6334    0.6307   -0.6335 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966   -1.8042    0.1013 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625   -1.6949   -0.1121 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056   -3.8163   -0.0951 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649    2.4287   -1.7382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4829    0.1384   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022   -0.3918    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8205    1.3672    0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3046    0.3418    0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9408    2.1147    1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6414   -0.2577   -0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6696    1.5736    1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6005   -2.3648   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2386   -0.4420    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605   -2.4715   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542    0.5180   -0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899   -3.7403   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929    1.8683   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617   -0.0518    0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160    2.2584    0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7003    1.2984    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074   -4.4211   -0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745    2.8699   -1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121   -0.0142    1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206   -2.0906   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2264    3.0705    1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8046   -1.1573   -1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9563    2.1204    2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6865    2.4042    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642   -2.4438    0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276    0.1841   -1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299   -4.2666   -0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9805   -0.7898    1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.3039    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745    1.6021    1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374   -5.5047   -0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494    1.4717   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841    3.1094   -2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  2  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 32  1  0  0  0  0
  4 14  2  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 33  1  0  0  0  0
  6 16  2  0  0  0  0
  6 18  1  0  0  0  0
  7 18  2  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  2  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 25  2  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 26  1  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24896610

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.57
10 0.1
11 -0.15
12 -0.15
13 -0.15
14 0.14
15 -0.15
16 0.41
17 0.1
18 0.72
19 -0.15
2 -0.6
20 -0.15
21 0.09
22 -0.15
23 -0.15
24 -0.15
25 0.16
26 0.54
27 0.15
28 0.4
29 0.15
3 0.3
30 0.15
31 0.15
32 0.27
33 0.4
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.71
40 0.37
41 0.37
5 -0.6
6 -0.62
7 -0.62
8 -0.8

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 donor
1 3 donor
1 4 acceptor
1 5 donor
1 8 donor
4 5 6 7 18 cation
5 3 4 9 11 14 rings
6 17 19 21 22 23 24 rings
6 6 7 16 18 20 25 rings
6 9 10 11 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
44

> <PUBCHEM_CONFORMER_ID>
017BE46200000001

> <PUBCHEM_MMFF94_ENERGY>
88.1967

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.913

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18411974754924208723
10708813 3 18340774736536761700
11370993 70 18412823611849036248
12107183 9 18336811084014728626
12128747 34 15650111393538496106
12403259 327 16732985331727446216
12788726 201 17617667995410765022
12978246 48 18265338484931910504
13583140 156 17603303769499933419
1361 2 18409446977538750089
13617811 41 18270664447224206009
138480 1 17907862795104044754
13965767 371 18264745758682207458
14117953 113 18409161083088372972
14767858 380 18128798898466469471
15003188 8 18336815468559438128
15403338 16 17024285458354931210
17138139 8 17700953673664146407
19319366 153 18271231786402101871
19930381 70 18265330616863138261
20511986 3 17916849258557393581
20642791 105 18122614213462190618
20715895 44 18409441458727665085
20739085 24 18335138631907025030
21298829 104 18339641148971483209
22113638 7 18337106894590596068
22149856 69 18272385178858485963
22749437 52 18341055189374514168
23559900 14 18124873456976653611
245318 6 18115037427248132357
328310 1195 17969765407591294325
3380486 145 17186458845528358826
352729 6 18269003144329090875
474 4 18410573959561365851
5048184 11 18192440890007440948
5312544 6 18341330007394716819
57527585 21 15407547309102358128
6328613 192 18337960099520447404
6523845 18 17979959090907108378
6669772 16 17699262667846779401
67856867 119 18197770008219159275
7064713 232 18340757243636190328
9981440 41 18411134766447692763

> <PUBCHEM_SHAPE_MULTIPOLES>
494.33
9.5
5.16
1.13
5.67
4.27
0.02
-6.63
0.75
-2.77
-1.12
-0.04
-0.9
-1.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
1098.877

> <PUBCHEM_SHAPE_VOLUME>
261.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$