24981619
  -OEChem-05112402263D

 59 62  0     1  0  0  0  0  0999 V2000
    1.3071   -3.4696   -0.9276 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298    1.7448    0.5576 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1730    3.7718    1.1472 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992    3.4008   -0.8391 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2770    1.5222    0.6356 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231   -3.2443   -2.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588   -4.8214   -0.3884 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.5927   -0.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768    1.9146    0.1481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2547   -2.7752   -0.8118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5566   -1.2093   -0.2705 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987    2.6747   -0.4182 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7967    3.9849   -0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097    2.0773    0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374    3.7818   -1.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956    3.1472   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8647   -2.7970    0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4068   -1.4345   -1.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3532   -2.4787    0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8894   -1.0942   -1.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2091    2.9035    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2029    0.7216    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022   -2.4616    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439   -0.4987    0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7516   -0.5181   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290   -1.3032   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902   -2.8156    1.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320   -0.8527    1.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052   -2.0111    2.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0734   -0.0900    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6206   -0.2565   -1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2641    0.5995    1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8113    0.4329   -0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1331    0.8609    0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331    1.9611   -1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7806    4.7548   -0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915    4.3622   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714    2.7399    1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976    1.1277    1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354    3.1331   -2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6690    4.7421   -1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1012    2.9525   -0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1961    3.8257    0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872   -2.0498    1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7486   -3.7856    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0390   -1.4269   -2.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899   -0.6726   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8714   -3.2787   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711   -2.4524    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9692   -0.0726   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3626   -1.7753   -2.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7640   -1.0137   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091   -3.7118    1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1856   -0.2325    2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729   -2.2861    3.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025   -0.2708    2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4094   -0.5877   -2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5137    0.9357    2.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4900    0.6339   -1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  1  0  0  0  0
  5 34  1  0  0  0  0
  8 22  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 22  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 26  2  0  0  0  0
 24 28  1  0  0  0  0
 25 30  2  0  0  0  0
 25 31  1  0  0  0  0
 26 52  1  0  0  0  0
 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 28 29  2  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 32  1  0  0  0  0
 30 56  1  0  0  0  0
 31 33  2  0  0  0  0
 31 57  1  0  0  0  0
 32 34  2  0  0  0  0
 32 58  1  0  0  0  0
 33 34  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24981619

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 1.45
10 -0.85
11 -0.84
14 0.3
16 0.3
17 0.36
18 0.36
19 0.37
2 -0.34
20 0.37
21 1.02
22 0.54
23 -0.01
24 0.09
25 0.1
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.34
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 0.19
4 -0.34
5 -0.19
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.65
7 -0.65
8 -0.57
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 11 cation
1 6 acceptor
1 7 acceptor
1 8 acceptor
6 10 11 17 18 19 20 rings
6 23 24 26 27 28 29 rings
6 25 30 31 32 33 34 rings
6 9 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
017D307300000001

> <PUBCHEM_MMFF94_ENERGY>
83.8123

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.615

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 18269292213873539966
10675989 125 18336829792038688484
1100329 8 18192424393639060200
11513181 2 17559120874016555199
12156800 1 13682122967660588426
12633257 1 18261096483215309467
12788726 201 18341046320283138760
13122387 1 18051406267366636916
13965767 371 17914866852040849258
14114211 80 18269283515467168367
14117953 113 18411419492925194380
14251764 75 18264494068660596421
14790565 3 18267026239655122276
14840074 17 18341895182151578193
15001296 14 18337951302361866944
15081414 286 18339645521305452887
151778 21 18262516025904456685
15264996 154 18263943084739464711
15297060 5 17916877931800792434
15968369 153 17043453614303962690
16067690 210 16629983112465654817
161222 619 18263944240259792747
16760501 71 18410299129590080803
16992727 255 17899432058566820580
19311894 1 17908714169654804068
19319366 153 17967529121373294994
20764821 26 18192406731958086205
21421861 104 18334006190464758600
21585483 110 18335412487448716357
21860390 5 18343023259348721799
373842 8 18123464974155042057
394071 54 18339934727333838961
445580 8 18343292682789260378
463206 1 18337953523044679360
474 4 18342735213372857967
5081480 168 17627833817749075911
5109719 28 18337964407377589315
60111433 81 17488441118467909257

> <PUBCHEM_SHAPE_MULTIPOLES>
641.91
11.61
5.99
1.69
18.56
0.86
-0.19
6.03
-2.42
-5.78
1.43
-0.42
-0.88
-1.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
1362.726

> <PUBCHEM_SHAPE_VOLUME>
361.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$