68742107
  -OEChem-04162413543D

 63 65  0     1  0  0  0  0  0999 V2000
   -4.7067    0.0982   -1.8841 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0717    2.4492   -0.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1267   -2.0969   -0.6512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224   -0.1175   -0.6941 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138    0.3677   -0.3768 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047   -0.3993    0.0577 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2510    0.5582    1.1118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0083   -0.5016    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092    0.4264   -1.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242   -0.7752    0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7063    1.2076   -1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8695   -0.8091    0.3042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1029   -0.2332   -0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8539   -2.3400    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704    0.6317   -0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2528   -0.2022    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4770   -3.0215    1.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789    1.9511   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3097   -0.8042   -0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4721    0.9594    1.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2304    2.2305   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1197    1.1963    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111   -0.0893    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5861   -0.2445   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7485    1.5191    1.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8055    0.9171    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5370    1.4559    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6594    0.6934    1.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5396   -0.0213    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2508   -1.5152    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8901   -3.4908   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215    0.3344    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4488   -1.3822    0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5781   -0.4261   -2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209    1.0665   -2.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0477   -0.9816    1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020   -1.6648   -0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295    1.5526   -2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0538    2.0866   -0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3838   -0.5321    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8256   -2.7071    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3454   -2.6911   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9747   -2.7131    2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5436   -2.8041    1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3713   -4.1078    1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    2.7748   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1809   -1.6940   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6571    1.4404    1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    3.2597   -0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366   -0.9574    0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4084   -0.7098   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9192    2.4241    1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7990    1.3536    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8217    0.2814    2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9171    1.7576    1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7687   -0.2107    1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4058    0.4245   -0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5950    0.1314    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4121   -1.9852    1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2142   -1.6899   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5921   -3.8843   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8710   -3.6725   -1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0571   -4.0086    0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 27  2  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  2  0  0  0  0
  6 23  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 56  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 11  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 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 40  1  0  0  0  0
 14 17  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 21  2  0  0  0  0
 18 46  1  0  0  0  0
 19 24  1  0  0  0  0
 19 47  1  0  0  0  0
 20 25  2  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  2  0  0  0  0
 24 51  1  0  0  0  0
 25 26  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 28 29  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 30  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68742107

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.57
10 0.37
11 0.37
12 0.2
13 0.57
15 0.41
16 -0.14
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.09
23 0.16
24 -0.15
25 -0.15
26 -0.15
27 0.54
28 0.3
3 -0.56
30 0.28
31 0.28
4 -0.66
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
56 0.37
6 -0.62
7 -0.73
8 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0418EBDB00000001

> <PUBCHEM_MMFF94_ENERGY>
90.3222

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 17240484693299137724
10209105 3 18264767663205957106
10299344 5 17968094256737368348
10533779 47 18340779181912615138
10580692 12 18410292506180681128
11135926 11 18260819402522931471
11315181 36 18337390556865540495
12089408 11 17846495958844313805
12522641 24 17346591973060537578
13383668 40 18338797789155928286
13673619 4 17313097562152592796
14150023 24 17203890751693371639
14202775 3 18336267937966695923
14216079 64 18412262810407988810
14251764 18 18410854395604422725
14344974 204 18119814861116852394
14444916 359 17967251979449510890
15064986 96 18060426793668177406
15131766 46 16770117089740399464
15461852 350 17560803295012299373
16067689 302 18270119008190281510
19301679 30 18059860503226568532
20105231 36 17313104146484734890
20554085 129 13758351160043219446
21130935 74 18268991050239008810
21150785 3 8862946086809840913
21267235 1 18040712567868060812
21781055 127 17096096774841930501
21792965 39 18335995207290114779
23522609 53 17678482915920724765
23569917 315 18042129924810180395
246663 6 17095239220117886992
3418910 222 12757147974228227143
3552219 110 13623530134397211215
4073 2 18041846241512598811
4625314 4 18260266382058677156
5381727 24 18341613746821447267
54583773 228 11026096663151102944
5470011 282 13117996691558648168
6201320 215 17346038853680992065

> <PUBCHEM_SHAPE_MULTIPOLES>
600.43
32.96
2.59
1.23
25.11
1.79
0.17
10.93
-6.04
4.01
-0.08
-0.75
0
1.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
1251.252

> <PUBCHEM_SHAPE_VOLUME>
338.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$