24415315
  -OEChem-04192413033D

 50 53  0     0  0  0  0  0  0999 V2000
    5.1120   -0.8338   -0.9134 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1769    1.5308   -0.0133 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153   -1.9595   -0.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515   -1.9366    2.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9935   -0.8692   -2.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3986   -0.9332   -0.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4289   -1.0327   -0.1446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6133    1.9044   -0.0038 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4079    0.7094   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7596   -1.8311   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174   -1.5674   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0750   -1.8198    0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6866   -1.6880    1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030    1.3029    0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581    1.3345   -1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   -1.7104   -1.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2986    3.1468    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671   -1.5786   -1.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808   -1.4284   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2483    2.5216    1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    2.5532   -0.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7777    0.8908   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7112   -0.5039   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5505   -0.0585   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465   -0.2178   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    4.4492    0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0040    1.5737   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9161   -1.2388   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1815    0.8226   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1405   -0.5654   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772   -1.9160    3.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2710    0.9494   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1023   -1.6739    1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5347    0.8302    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1399    0.9016   -2.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5646   -1.7398   -2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317   -1.4906   -2.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373   -2.3610   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5636    2.9740    2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675    3.0324   -1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    5.2777    0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852    4.5610    0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6451    4.5229    1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0437    2.6573    0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8956   -2.3235   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1415    1.3316   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0666   -1.1330   -0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6761   -2.0193    4.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914   -2.7684    3.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640   -0.9574    3.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 31  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  2  0  0  0  0
  8 32  3  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 33  1  0  0  0  0
 14 20  1  0  0  0  0
 14 34  1  0  0  0  0
 15 21  2  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 26  1  0  0  0  0
 18 37  1  0  0  0  0
 19 25  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  2  0  0  0  0
 24 25  1  0  0  0  0
 25 32  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 29  1  0  0  0  0
 27 44  1  0  0  0  0
 28 30  1  0  0  0  0
 28 45  1  0  0  0  0
 29 30  2  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24415315

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
9
151
26
91
158
118
129
44
28
46
128
85
169
79
108
47
42
10
13
54
40
127
149
31
143
121
33
155
179
175
172
22
168
130
145
164
109
142
23
131
16
80
64
41
173
120
119
105
180
140
148
107
51
77
137
113
21
139
19
69
141
100
146
124
138
75
178
87
176
112
62
165
72
156
190
97
70
48
150
116
132
177
99
153
98
17
160
115
188
78
82
96
162
86
191
43
104
35
45
123
152
37
161
93
106
24
134
157
186
171
25
11
76
20
81
102
144
89
185
38
34
71
174
184
133
181
36
14
90
74
63
182
3
110
53
154
88
122
65
32
84
117
111
18
49
147
187
50
2
159
61
125
95
68
183
136
67
29
170
7
114
12
189
58
55
166
101
83
30
163
6
52
126
94
8
5
66
60
15
103
73
135
92
57
27
1
167
39
4
59
56

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 1.49
10 0.08
11 0.03
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.14
18 -0.15
19 -0.18
2 -0.08
20 -0.15
21 -0.15
22 0.04
23 0.23
24 0.33
25 0.11
26 0.14
27 -0.15
28 -0.15
29 -0.15
3 -0.27
30 -0.15
31 0.28
32 0.49
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
40 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.65
6 -0.65
7 -0.57
8 -0.56
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
5 2 7 22 23 24 rings
6 10 11 12 13 16 18 rings
6 22 23 27 28 29 30 rings
6 9 14 15 17 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
01748C5300000009

> <PUBCHEM_MMFF94_ENERGY>
92.7714

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.763

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17167868565362512630
10673678 19 17988363779301704835
10675989 125 18269836587007534504
11456790 92 18114744832848635448
11828532 37 18337404819487118862
12107698 1 18411981321744334634
12236239 1 17967818193963133495
13617811 41 15123795080944340865
13692114 37 18041278884548945723
14556957 393 16702032954857622993
14725015 67 18410288082776043832
15001296 14 18339637957810126137
15419008 145 18263351513313828392
15721738 202 17988645164057774569
15799311 1 14692854701145783895
16120349 18 18413386541351124373
18681886 176 18272368650969612238
19053607 189 17980755266566203512
19301679 30 17979349760731979706
19319366 153 16630244719002911822
20511986 3 17749379344491813219
20554085 129 17022897952728521641
20715895 44 18201438112295226558
21049683 118 17823123687211910714
21344244 78 18118384165314379586
21475661 188 18263080075801807912
21716022 299 14835023663182685438
23559900 14 18342739585654560839
24893992 56 18040719177368945011
249057 3 18202005426073227446
255183 451 17842850919080496742
27425 322 17096933683722316688
335507 130 18060136570565485375
3411729 13 18337667620088327857
34797466 226 17775574139243839207
4073 2 17895482535199578787
4093350 32 17632298977423889060
4112364 45 18129641111435475848
4325135 7 18412546496786422663
4340502 62 17676203593760992011
4760202 170 18341319026029186765
5104073 3 18334582326806198313
5109719 28 18192721266015934033
513532 50 17989216945223689852
53794403 172 18190467245292862548

> <PUBCHEM_SHAPE_MULTIPOLES>
632.8
19.09
3.54
1.61
39.1
3.31
-1.01
3.28
2.14
-5.11
-0.95
-2.8
-1.09
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
1363.431

> <PUBCHEM_SHAPE_VOLUME>
348.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$