60271066
  -OEChem-04262411233D

 40 42  0     0  0  0  0  0  0999 V2000
    2.4383   -3.2625    0.0370 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380   -1.3749   -0.5537 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3652   -1.3561    0.6858 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0553    1.1549    1.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567    2.0756   -0.7929 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674    0.7632    0.7019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695    1.1112   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013    1.9946    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    2.1729   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440   -1.0296    1.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721    0.4211    1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999    3.0544    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797    3.4112   -0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064   -1.9832    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320    1.1067   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0300   -0.1530   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7587    4.2927   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189    4.4711   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320   -1.9868   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3437   -1.3613   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3886   -0.1513    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6173   -3.0539   -1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812   -3.8252   -1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0607   -1.3578    0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0159   -2.5679   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3744   -2.5661    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2028   -1.3130    2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9128   -1.0907    2.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835    0.0176    0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5975    0.2484    0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509    3.0040    0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972    3.6373   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572    5.1191   -0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0765    5.4363   -1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4313   -1.2621   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9406    0.7792    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4004   -3.2462   -2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136   -4.6921   -1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4810   -3.5084   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8980   -3.5052    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 23  1  0  0  0  0
  2 20  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  2  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 17  1  0  0  0  0
 12 31  1  0  0  0  0
 13 18  1  0  0  0  0
 13 32  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  0  0  0  0
 20 25  1  0  0  0  0
 21 24  2  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60271066

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.08
10 0.24
11 0.57
12 -0.15
13 -0.15
14 -0.14
15 0.54
16 0.09
17 -0.15
18 -0.15
19 -0.15
2 -0.19
20 0.19
21 -0.15
22 -0.15
23 -0.11
24 0.19
25 -0.15
26 -0.15
29 0.37
3 -0.19
30 0.37
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
5 -0.57
6 -0.55
7 -0.55
8 0.12
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
5 1 14 19 22 23 rings
6 16 20 21 24 25 26 rings
6 8 9 12 13 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
0397A9DA00000001

> <PUBCHEM_MMFF94_ENERGY>
72.1649

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.525

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 18194138506797666236
107951 10 17117192894154591660
12107183 9 18340781343109236161
12403259 327 16199860773549838234
12553582 1 18337376223684181824
12623949 98 18044383948920311611
12788726 201 17972323914987649122
13402501 40 17984700022149181598
13533116 47 18271525420520261475
13785724 45 18340499876284356127
138480 1 18410293635619689438
13989917 61 18194404622529195083
14251757 5 17906458723329429822
14363568 33 18341058505437205208
14790565 3 17325492597630851637
14863182 85 18264768930094462012
14866123 147 17909270174572527529
15081414 286 18410854395224192426
15250474 111 17909822473165557063
15420108 30 17547272863386915096
15664445 248 18339093699802479252
16719943 64 16608845740372728546
17909252 39 18342464699611194002
18681886 176 17396975133722788624
1979834 28 18270672194716726690
20028762 73 17908983554193035804
20775530 9 18342168917481339306
21279426 13 18263070060286142765
22849339 104 17619077127241663868
23466295 7 17910120105650459946
23559900 14 18410569604743881547
3117164 225 18339655460302894545
314173 41 18407757049378145826
3421961 26 18411701019003682000
38695281 34 17761493990685956440
5309563 4 18411136900782642135
56633871 153 18342179986123978347
613672 6 18266155293222179567
6287921 2 18197209463204505850
6823239 73 18340764845707322122

> <PUBCHEM_SHAPE_MULTIPOLES>
502.67
10.62
6.31
1.03
7
4.57
-0.07
-12.4
-0.78
-4
1.92
-1.01
-0.28
1.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
1079.632

> <PUBCHEM_SHAPE_VOLUME>
278.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$