19134726
  -OEChem-05122408353D

 56 59  0     0  0  0  0  0  0999 V2000
   -1.9475   -0.5577    0.9469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6513   -0.2324    0.2638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023    1.4000    0.3502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2015    0.1294   -1.4895 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527   -0.7842   -0.3478 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306   -2.1086    0.5018 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147    1.2926   -0.3033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524    0.0521    1.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5894   -1.5916    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0177    0.7203    1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7503   -0.9616   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767    0.0624    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9645   -0.0042   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3408   -0.7176    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9460    0.0705    0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692   -0.0417   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1639    0.5398    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7181    0.1925   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606    1.9421   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.4571   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2551    0.2967    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4858    0.3483   -1.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2992   -0.7498   -0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7846    0.8101    0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5386    0.4393   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9469   -1.0747   -1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4324    0.4853    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0288   -0.6666    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7229    1.1664   -1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2356   -0.7298    2.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289    0.7780    2.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155   -2.0619   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9674   -2.3852    0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6638    1.5870    0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7239    1.0944    1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3648   -0.2690   -1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2905   -1.7636   -1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7302   -0.0575    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2862    1.2940    0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782   -1.6505   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851   -2.6358    0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339   -2.5435    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3687    3.0150   -0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0537    0.3577    1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6540    0.4520   -2.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0088   -1.2428   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0943    1.5442    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338   -1.8101   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266    0.9703    1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5517    0.6150   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0660   -0.3561    0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6577   -1.1120    1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0340   -1.4480   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1315    2.0401   -1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7569    1.4954   -1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7160    0.4580   -2.0399 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 19  1  0  0  0  0
  4 13  1  0  0  0  0
  4 22  2  0  0  0  0
  5 16  1  0  0  0  0
  5 20  1  0  0  0  0
  5 40  1  0  0  0  0
  6 14  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 21  1  0  0  0  0
 15 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 39  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 43  1  0  0  0  0
 20 26  2  0  0  0  0
 20 27  1  0  0  0  0
 21 25  2  0  0  0  0
 21 44  1  0  0  0  0
 22 25  1  0  0  0  0
 22 45  1  0  0  0  0
 23 26  1  0  0  0  0
 23 46  1  0  0  0  0
 24 27  2  0  0  0  0
 24 47  1  0  0  0  0
 25 50  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 51  1  0  0  0  0
 28 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>
19134726

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.84
10 0.37
11 0.37
12 0.41
13 0.41
14 0.1
15 -0.15
16 0.41
17 0.14
18 -0.14
19 0.47
2 -0.84
20 0.1
21 -0.15
22 0.16
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
3 -0.62
38 0.15
4 -0.62
40 0.4
41 0.4
42 0.4
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.6
50 0.15
6 -0.9
7 -0.62
8 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 2 cation
1 4 acceptor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
3 1 3 12 cation
3 17 28 29 hydrophobe
3 3 7 19 cation
6 1 2 8 9 10 11 rings
6 18 20 23 24 26 27 rings
6 3 7 12 14 16 19 rings
6 4 13 15 21 22 25 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>
6

> <PUBCHEM_CONFORMER_ID>
0123F90600000003

> <PUBCHEM_MMFF94_ENERGY>
134.8933

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.124

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 18342457041415746253
10165383 225 16081083771723994035
10299344 5 16415760821324841831
106641 1 14261345865113907194
10670039 82 16370717120465591885
11135926 11 18413109446877350887
11315181 36 18130794477346900507
12082328 90 13758082865519215201
12236239 1 17632578241172897963
12838862 33 18337379500760053042
14117953 113 18412549821296656500
14123256 10 18131913758476985570
14150022 121 11527680669862798595
14251764 18 17917714591393025570
14251764 46 18411138034616526234
14849402 71 12613334069824199447
15131766 46 16301227040628454070
15183329 4 18409445874048581671
15419008 47 18261385650705735933
15461852 350 16559035990980657657
15849732 13 18202563990753593933
16087824 20 18337107874682078565
18335252 98 13326858833718150188
18365409 1 17702940465110919967
18681886 176 17489579083169220635
20238998 120 18407759248486713492
21095086 128 14979962458814361812
21150785 3 17561081401690203062
21792934 111 18260821619274656312
21792961 116 17749387027211833616
22224240 67 16702301256916240222
23559900 14 17703499008775333563
23576562 1 17896607378159215247
246663 6 11312057655766360406
249057 25 16558762242476111696
249057 3 18060136574005377132
3009799 131 18261110776823759057
3092352 35 15068622695026001401
335352 9 18411138064755247973
3633792 109 18273215291960490017
4325135 7 16988844981967140660
4625314 4 15123507021028456193
504579 68 17561088029273465260
5283156 175 17603302640582624698
5381727 24 14923948960134800489
54039377 194 17060050502724815231
5969126 39 18202280273794281993
59755656 520 15357696418814858891
6009941 240 18041000669441330219
6081469 158 18261110751976920252
636775 8 17489017267778502991
6691757 9 17703801344372011275
67123 10 15123789591960123826

> <PUBCHEM_SHAPE_MULTIPOLES>
561.94
29.44
1.35
1.29
8.15
0.05
0.15
-2.25
7.94
0.73
-0.02
-1.35
-0.06
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
1208.467

> <PUBCHEM_SHAPE_VOLUME>
298.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$