4431
  -OEChem-04162416443D

 56 59  0     0  0  0  0  0  0999 V2000
    5.3036   -0.8397   -1.5242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8240    0.1445   -2.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7724   -1.6682    1.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230   -0.9763    1.0082 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878   -0.0446    0.5722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1188   -1.1610   -0.5273 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147   -1.0183   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -1.2022    2.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894    0.0597   -0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0516   -0.1296    1.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1386   -1.9744    1.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2528   -1.6923    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3799   -2.7231    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.5262    0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264   -2.4549   -0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7074    0.1261   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3127    1.5284    1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7103   -0.0102   -1.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1691   -0.9096    0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5786    1.0624   -0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4609    0.5187    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9665    0.7040   -0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5720    2.1061    1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3989    1.6939    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6017    2.4017   -1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4126    1.2856    0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5583    3.1983   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4549    2.6457    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2150   -1.1971   -2.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861   -0.8015   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9474   -2.0060   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161   -2.1951    1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5247   -1.1678    3.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286    1.0556   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302   -0.0389   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8404   -0.3960    2.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6324    0.8400    2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519   -2.9899    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637   -1.9328    2.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6303   -0.6816    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060   -1.7448   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7651   -2.7168    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826   -3.7279    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990   -3.2192   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1614   -2.5229   -1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6947    1.8912    2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6631    0.4362   -1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9076    2.8798    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3788    2.1453   -0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9123    2.8268   -1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1016    0.8613    1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6134    4.2593   -0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1885    3.2885    1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1355   -1.6330   -2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7314   -1.9764   -3.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.3562   -3.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 29  1  0  0  0  0
  2 18  2  0  0  0  0
  3 19  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  2  0  0  0  0
 22 24  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  2  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  1  0  0  0  0
 25 50  1  0  0  0  0
 26 28  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  2  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4431

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.36
10 0.37
11 0.27
14 0.1
15 0.3
16 0.08
17 -0.15
18 0.54
19 0.54
2 -0.57
20 0.09
21 0.09
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.28
3 -0.57
4 -0.81
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.84
50 0.15
51 0.15
52 0.15
53 0.15
6 -0.42
7 0.27
8 0.27
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 cation
5 6 18 19 20 21 rings
6 14 16 17 22 23 24 rings
6 20 21 25 26 27 28 rings
6 4 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000114F00000006

> <PUBCHEM_MMFF94_ENERGY>
89.3888

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.766

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113620054635222921
10369192 42 18272090509262005087
10670039 82 18409725179871804351
10721379 63 18263924346499077770
10864689 126 18265891346076543772
11475781 23 18343581842053157824
12390115 104 18409450254952465219
12596602 18 12757144680098437036
13782708 43 10809332326918470912
14118638 360 18187076274260488011
14347329 18 18342729711286987827
14664723 55 17916031166393884153
14747281 78 17844543114809343807
14849402 71 17459195247467048388
14856354 85 17023189378570197547
15183329 4 15339120138923170196
15188451 53 9223229641561908891
15274700 147 15824068882425029056
15338160 23 18260268560488057931
15604295 49 18124028195129721024
16728433 281 18340500971612728384
1768 23 17240495701637544622
18222031 100 13110968634877961010
19377110 9 16805038506117431901
21033648 29 17987786536256188074
21302155 148 18260825948152966313
21424621 283 18261110794504840602
21756936 100 18410568505353807151
21774942 28 18409442614532758552
21781051 124 12468630587925540568
21814621 53 18342184366832377894
23389318 12 11887665209412939080
23569914 152 17483969177254895334
3004659 81 13110960946443097242
38570 142 18115035107981622811
392239 28 15430042071481605195
4098825 35 17918278657774648071
5104073 3 17822562833313240915
5718773 13 8646473125664475073
59682541 52 16917067724997994428
636775 72 18265327503423929384
7808743 9 18410284809994912627
9689198 14 18341900666903936473

> <PUBCHEM_SHAPE_MULTIPOLES>
564.26
22.86
2.99
1.75
12.38
0.71
-0.28
14.77
-2.57
-4.44
0.17
2.12
-0.4
1.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
1213.299

> <PUBCHEM_SHAPE_VOLUME>
311.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$