24405
  -OEChem-06042102353D

 45 47  0     1  0  0  0  0  0999 V2000
    3.3255    0.7089    0.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640   -2.0854   -0.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4559   -0.1442   -1.7810 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0783    2.8856    1.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554   -0.1575    0.2097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193    1.0223   -0.4506 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647   -2.2415    0.8177 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202   -0.1599   -0.3973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457   -2.1209    0.4550 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4337   -1.0014   -0.6966 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6523   -0.4769    0.5093 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2635    0.1999   -1.1087 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5331    0.8782    0.2232 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8570    2.3559    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1739   -0.9793    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7864    1.0334   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9152   -0.2296   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1613   -0.8456    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0944   -2.7306    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6276   -0.7450   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6173    0.2533   -0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3090    1.1683   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2917    2.1454   -0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1419    1.2667    1.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -1.3702   -1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -1.1922    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    0.8477   -1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3397    0.3758    0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0287    2.9125   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7583    2.5186   -0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778   -2.8058    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9389    0.6786   -1.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351    1.8702   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716    2.7332    1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1995   -3.7504    1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1985    0.7938   -0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6664   -1.6313   -1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8834   -1.0875    0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7765    0.2243   -1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9665    3.1733   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3917    2.0207   -1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2811    2.0020   -0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0481    0.9116    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923    0.7082    1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9822    2.3121    1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 31  1  0  0  0  0
  3 12  1  0  0  0  0
  3 32  1  0  0  0  0
  4 14  1  0  0  0  0
  4 34  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  7 19  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 36  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24405

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.56
10 0.28
11 0.54
12 0.28
13 0.28
14 0.28
15 0.11
16 0.04
17 0.23
18 0.41
19 0.47
2 -0.68
20 0.51
21 -0.29
22 -0.28
23 0.14
24 0.14
3 -0.68
31 0.4
32 0.4
33 0.15
34 0.4
35 0.15
36 0.4
39 0.15
4 -0.68
5 0.05
6 -0.57
7 -0.57
8 -0.87
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00005F5500000001

> <PUBCHEM_MMFF94_ENERGY>
53.7188

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.816

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17530969094600958297
10366900 7 12823027464285098198
10411042 1 17542778712271442451
10906281 52 18337683008576341236
11796584 16 15841541969078275679
12236239 1 18201434758405757911
12390115 104 18335990830913059971
13533116 47 18337954485222711998
13782708 43 7925646500174733896
14790565 3 18336829685017134793
15183329 4 17632297831284695383
15375358 24 18265893734636808250
15475509 8 18267320762726303629
1601671 61 18113336397340177151
17349148 13 13254805667432658503
17980427 23 17460868760278016900
18222031 100 13038908849689014618
20281389 69 18334573517490838853
20645477 70 17703516558222772926
21033648 29 18187649145102371145
21279426 13 18412547596055138663
21304253 335 18334296499999007581
22224240 67 17967814947447210683
23559900 14 18335707178514290438
24771293 8 18263354948887030924
2916195 48 18410570730093768081
293599 30 18260831492792098335
29717793 49 17132122320771176532
312425 54 11314300625570546829
335352 9 18335421232076061798
34797466 226 17632582698953403557
34934 24 18335976579794684306
3680242 22 17968085439449065456
465052 167 10953730089356142944
495365 180 17988634221098483786
5104073 3 18114176466794079339
5718773 13 10015322212444084508
59682541 52 17346317051348910581
633830 44 18411972577112208271
7495541 125 13839981144586913613

> <PUBCHEM_SHAPE_MULTIPOLES>
445.53
16.55
2.59
1.11
17.37
0.11
-0.02
-12.16
-2.27
-0.88
0.8
-0.49
-0.23
1.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
943.719

> <PUBCHEM_SHAPE_VOLUME>
245.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
