24793614
  -OEChem-04242416453D

 44 47  0     0  0  0  0  0  0999 V2000
    2.6836   -3.4611   -0.1330 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1022    3.8233    0.6425 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126   -0.7138   -0.4979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456   -1.4418    1.5921 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493   -2.4381    0.8998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4262   -1.6658   -1.6855 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258   -2.2815   -1.5137 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216   -0.1541    0.6165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4278   -0.7911   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7051   -0.8173    0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680   -1.4198   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118   -1.8093    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3648   -0.2001   -1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5414    0.3421   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782   -0.2784    1.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7923    0.3021    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5389    0.9696   -1.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070   -2.6338   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6069   -2.3273    0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737    1.1695    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -0.9741    0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8526    0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574    1.7903   -0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996    3.1567    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123    3.0942   -1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8834    3.7774   -0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637    3.1296    1.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5733   -1.6014    2.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1697   -0.1666   -2.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0750   -0.3075    2.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7088    0.7279    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5574    0.8556   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5177    0.4995   -2.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3240    2.0368   -1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326   -2.2559    1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211   -2.7114    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9375   -0.5236    1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904    1.3228    1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1515    1.3277   -1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996    3.5789   -1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977    4.7929   -1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    3.8084    1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4550    2.8881    2.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4097    2.2469    1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 24  1  0  0  0  0
  2 27  1  0  0  0  0
  3 21  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 37  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 29  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 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24793614

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
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 0.72
19 0.29
2 -0.36
20 0.12
21 0.57
22 -0.15
23 -0.15
24 0.08
25 -0.15
26 -0.15
27 0.28
28 0.27
29 0.15
3 -0.57
30 0.15
31 0.15
37 0.37
38 0.15
39 0.15
4 0.03
40 0.15
41 0.15
5 -0.57
6 -0.26
7 -0.31
8 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 8 donor
3 5 7 18 cation
5 4 9 10 11 12 rings
6 20 22 23 24 25 26 rings
6 5 6 7 11 12 18 rings
6 9 10 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
017A520E00000001

> <PUBCHEM_MMFF94_ENERGY>
76.7152

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.97

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17757290535888672348
10256941 240 16758556923317663065
104564 63 18198064677582842170
11285246 1 13595415222706493150
11513181 2 17700701657356520215
12156800 1 17623884247828661588
12422481 6 17697334927377968905
12633257 1 18040987466870117930
12788726 201 18337674088582999072
128993 33 17545327835527141440
13583140 156 18261115184067528947
14866123 147 16604905094872713538
15081414 286 18410582747428281354
151778 21 18117567433578880548
19930381 70 18194684997745189091
20465049 17 18123776376041222294
20567600 299 18343013389645639993
21315764 21 18335131033973507897
21475661 188 18114172034666929767
21860390 5 18412825754969301566
238 59 17979333576233801311
3052486 1 18051430482529389180
3298306 158 18265052612183118621
338550 245 18122637050146617073
3524813 1 18041267782152443399
4409770 3 15392916687333918495
474 4 18412543223631257879
5252454 2 17977679923625558257
7226269 152 17981897651158602520

> <PUBCHEM_SHAPE_MULTIPOLES>
522.85
8.77
4.92
1.49
7.56
3.19
0.07
0.06
1.67
-5.32
-0.09
1.16
0.05
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
1137.158

> <PUBCHEM_SHAPE_VOLUME>
287.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$