59178134
  -OEChem-04242418513D

 59 62  0     0  0  0  0  0  0999 V2000
   -3.7626    0.5019   -0.0072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3309   -0.7447    0.0884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4178    2.2101    0.9021 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100    3.1041    0.2918 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2436   -0.3140   -0.6301 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490    1.3932   -0.1679 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3962    3.6352    0.3038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0022   -0.6213    0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9554    1.2446   -0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1178   -1.5215    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0411    0.2841   -0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5272    1.1554    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4066   -1.6228   -0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4928    0.6835   -0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2671    1.3360   -0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517   -0.4838   -1.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1155    2.4251    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2115    2.8190    0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514    2.6904    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5943   -1.5254   -0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679   -2.7292    0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066   -3.9333    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118   -1.5254    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412    1.0324   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329   -2.7294   -0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4893   -3.9333   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5040   -2.7054    1.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353   -5.2348    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    1.9037   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6654    3.2057    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2726   -0.2308    1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940   -1.2233    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7039    1.9374   -1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3294    1.8422    0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3309   -2.2885    1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7686   -2.0397   -0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7217   -0.1767   -1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9449    0.8684   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6474   -2.3681    0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1462   -2.1505   -1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3224   -1.0480   -0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5416    1.0014   -1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7895   -0.5966   -2.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5323   -0.3631   -2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7463   -1.4104   -1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559    3.6613    1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378    4.0514    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784   -0.6161    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0989   -0.4190   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0537   -2.7443   -1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9226   -4.8622   -0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3207   -3.1416    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282   -3.2569    2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2056   -1.6842    1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630   -5.3976    1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6331   -5.2589    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920   -6.0814    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0345    1.6015   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    3.9624    0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  2  0  0  0  0
  3 18  1  0  0  0  0
  4 17  1  0  0  0  0
  4 19  1  0  0  0  0
  4 47  1  0  0  0  0
  5 20  1  0  0  0  0
  5 24  1  0  0  0  0
  5 49  1  0  0  0  0
  6 19  1  0  0  0  0
  6 24  2  0  0  0  0
  7 19  2  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  2  0  0  0  0
 18 46  1  0  0  0  0
 20 23  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 27  1  0  0  0  0
 22 26  1  0  0  0  0
 22 28  1  0  0  0  0
 23 48  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  2  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 30  2  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59178134

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.84
10 0.27
11 0.27
12 0.41
13 0.27
14 -0.14
15 -0.15
16 0.14
17 0.1
18 0.16
19 0.72
2 -0.81
20 0.1
21 -0.14
22 -0.14
23 -0.15
24 0.41
25 -0.15
26 -0.15
27 0.14
28 0.14
29 -0.15
3 -0.62
30 0.16
4 -0.6
42 0.15
46 0.15
47 0.4
48 0.15
49 0.4
5 -0.6
50 0.15
51 0.15
58 0.15
59 0.15
6 -0.62
7 -0.62
8 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 cation
1 4 donor
1 5 donor
3 1 3 12 cation
4 4 6 7 19 cation
6 1 2 8 9 10 11 rings
6 20 21 22 23 25 26 rings
6 3 12 14 15 17 18 rings
6 6 7 19 24 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0386FC9600000001

> <PUBCHEM_MMFF94_ENERGY>
119.5454

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.673

> <PUBCHEM_SHAPE_FINGERPRINT>
11014199 57 17762335817219020146
11204353 107 18265053703543629611
114674 6 18335704919002647106
11719270 70 18338508742331150992
12107183 9 17838909135587746673
12553582 1 17689714156767619808
13402501 40 18260552272419913250
13533116 47 18413671314224330213
1361 2 18338517542360249411
13692114 37 18197206165349747202
138480 1 18194402183028780088
14028597 1 17844832419880265601
14904385 45 18046916983023903451
15003188 105 18335986350982699270
15110567 62 18410295843164340288
15320467 1 18338800018006843739
15347590 135 17988637557987809264
15419008 42 17970039211640447813
15483637 11 17761775461119968386
15927050 60 18197495336586761615
16993438 75 17686058705543634186
17492 89 18269275668809883652
19319366 153 18342171228352956468
19427546 62 18050285066302573172
19930381 70 18409452449211112362
20028762 73 18342738525056088542
21197605 99 18193842762927131154
21703447 108 18341041943563952760
23516275 137 16914289379210302406
23559900 14 18265886961404706809
25222932 49 18129376163155212575
345986 75 17632578219287008265
3882209 13 17469005918611330171
4073 2 18335425707669250521
437795 51 18335706091101685039
437795 96 17973175203471225539
5265222 85 17830182654941810804
5309563 4 18268150851303657374
653340 110 17187562188267462728
7970288 3 17834677093614883206
86090 222 18335990860355053194
9777508 108 17548411961696531656

> <PUBCHEM_SHAPE_MULTIPOLES>
582.52
13.77
6.07
1.02
22
4.21
-0.03
2.2
-2.2
-9.19
1.27
0.33
0.27
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1247.833

> <PUBCHEM_SHAPE_VOLUME>
313.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$