24024205
  -OEChem-05042414133D

 47 48  0     0  0  0  0  0  0999 V2000
    4.6546   -2.2184   -0.6004 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3384   -1.6341    0.2946 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4472   -1.0517    0.2662 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2934    0.3484   -0.0175 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1749   -0.5036   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6480   -2.7259    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4823    0.0245    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650   -2.2439    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6064   -2.1114   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7474   -0.9089   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7535   -1.2457    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6573    0.7060   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458   -0.5913   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6921    0.2550   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8797    2.1676   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7324    2.6349    1.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7897    0.7682    0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6803    0.5438   -1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2294    3.0130   -1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8755    1.5697    1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7662    1.3454   -0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8637    1.8584    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467    0.3213   -0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3449   -0.8093   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302   -3.1216   -0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692   -3.5501    0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095    0.4741    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728    0.8027   -0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6851   -3.0645    0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992   -1.9536    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580   -2.2218   -1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306   -3.1121    0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280   -1.2033    1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7014    1.0867    0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8326    0.4556   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3459    0.1124    0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562   -0.6848   -1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0244    3.6842    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714    2.0415    1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6970    2.5431    1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0345    0.5874    1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6213    0.1516   -2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3489    2.6723   -2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4026    4.0659   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9496    1.9734    2.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5358    1.5704   -1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7085    2.4835    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 34  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 11 13  2  3  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  2  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  2  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24024205

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.38
10 0.5
11 -0.29
12 0.44
13 -0.18
14 0.03
15 -0.28
16 0.14
17 -0.15
18 -0.15
19 -0.3
2 -0.81
20 -0.15
21 -0.15
22 -0.15
3 -0.66
33 0.15
34 0.37
37 0.15
4 -0.73
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 0.27
6 0.27
7 0.3
8 0.3
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 cation
1 4 donor
6 14 17 18 20 21 22 rings
6 2 3 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
016E948D00000001

> <PUBCHEM_MMFF94_ENERGY>
56.9066

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17385444336290658277
12596602 18 18410296896017130907
12623949 98 10809334517583576186
13668630 136 12031775969193103949
13885169 86 18335145323049756637
13955234 65 17969215634286930810
14123256 34 10447930589787997653
14251740 57 8862947169589823558
14251764 75 18408606984909482922
14565420 104 18040432187696573938
15183329 4 17417813894325063367
15475509 35 11314307274332804308
15840311 113 18335707109261953589
18222031 100 13398631658444661650
20058555 10 18410856581321075481
20281389 69 18187644678721349103
20526848 3 18410857667920979397
20691028 202 18411136931195598777
20715895 44 18338515344070229768
21033648 144 18334566946148587623
21298829 104 18409731806985860476
21585482 111 18189053101430321453
25122255 55 11095880505702810389
270888 7 18408884066102851854
2748736 6 18337664317158321672
2838139 119 18338232653137609559
3014063 24 8430315727500877849
328310 630 18343588443091116993
3472631 163 18342459252880551926
465052 167 8214153958389889000
5104073 3 18040712588915850850
543368 44 18413949491035292797
5718773 13 10231768768705280916
59682541 52 17203340992180329076
6328613 192 18342177773519215785
636775 72 17978790444109686504
6712543 237 15140673687942152529
6898599 12 18129379478601355262
7970288 3 9151170943886593609

> <PUBCHEM_SHAPE_MULTIPOLES>
441.66
20.67
3.34
1.11
9.26
0.42
-0.08
20.4
1.57
-5.19
-0.29
0.49
0.45
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
888.721

> <PUBCHEM_SHAPE_VOLUME>
260.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$