18830724
  -OEChem-05132422343D

 42 43  0     0  0  0  0  0  0999 V2000
    2.9443    1.7601    0.3885 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0407    0.7130   -0.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6223   -0.7852    0.4301 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225   -2.1095    0.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    2.9924    0.2553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900   -2.9296   -1.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022    0.6906   -0.1359 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0418   -0.5502    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503   -0.7469   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9374    0.4274    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3392    0.7672    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0541   -1.6349    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6530    1.3819    0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5057    1.9115   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418    1.9425   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3743    0.9476   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245   -2.0083   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2192   -0.2226   -0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4004    2.9105   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6467    2.2838   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4450   -1.9248    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8414   -2.4784    1.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -3.3380   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227   -2.5012    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0173   -1.3226    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260   -1.9549   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186   -0.1134   -0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0455    1.0026    1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3745    1.1414   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6045    2.4734    0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1050    0.0770   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6637   -0.9689   -1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2179    3.9590    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6210    2.7502   -0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3438   -1.6452   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8975   -2.6885   -0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4782   -3.3607    1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9538   -2.7534    2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3805   -1.7241    2.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177   -3.5034   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498   -4.1709    0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747   -3.2594    0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 17  1  0  0  0  0
  4 23  1  0  0  0  0
  5 15  2  0  0  0  0
  6 17  2  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 11 13  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  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
M  END
> <PUBCHEM_COMPOUND_CID>
18830724

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
10 0.1
11 -0.14
12 0.18
13 0.18
14 0.05
15 0.71
16 -0.04
17 0.81
18 0.46
19 -0.15
2 -0.28
20 -0.15
21 0.28
23 0.28
27 0.37
3 -0.56
33 0.15
34 0.15
4 -0.43
5 -0.57
6 -0.57
7 -0.49
8 -0.18
9 -0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
5 1 8 9 10 11 rings
5 2 14 16 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
4

> <PUBCHEM_CONFORMER_ID>
011F558400000001

> <PUBCHEM_MMFF94_ENERGY>
43.3561

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18340202973563442421
108634 29 18114472235337801530
11488393 25 17487913202636398526
12035758 1 18199453541205031120
13140716 1 17979352293653641795
13402501 40 18335703892484754251
13911882 115 18342182162965275310
14787075 74 18059282262467179292
14790565 3 16606045928417500877
15196674 1 18339919329675960252
15352361 1 18408604790576697123
17492 89 18339359648039878262
19591789 44 18412538795582746678
20028762 73 18057882635631119967
21197605 99 18124038094285247155
21623969 137 18339082691547909747
21673915 165 18412822486509381023
21796203 349 17901980713265155945
221490 88 18269275660346666646
23424784 1240 18340215106757032195
23559900 14 17909258097129466828
314194 84 18272643593306282285
329604 57 18260270784510808205
3737641 26 18200886097154831351
4073 2 18336546032270641049
474229 33 18411412934462595340
484989 97 18340497677730975958
5104073 3 18342168917592142272
5309563 4 18337674226227966427
9709674 26 18196651783165101789

> <PUBCHEM_SHAPE_MULTIPOLES>
442.85
12.49
4.03
0.87
5.87
1.03
0.14
4.73
3.23
1.78
-0.04
0.63
0.35
2.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
919.904

> <PUBCHEM_SHAPE_VOLUME>
256.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$