11326715
  -OEChem-07012623213D

 42 43  0     1  0  0  0  0  0999 V2000
    2.6557   -2.0703    2.1714 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663   -2.9720    0.4215 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248   -1.6233    1.6736 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0365    4.5372   -0.3713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3188    1.1347    0.9267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412    3.4807   -1.3611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892    1.8054    0.2675 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9573   -1.4468   -1.5230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3045   -4.5494   -1.1298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5781    3.3792    0.3272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6985    2.3348    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847    2.9043   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066    3.7861    1.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724    1.1195   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8892    0.0366    0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550   -0.6389    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    1.5466   -1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9247   -0.0194    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868   -0.2216   -0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3532    0.8710   -1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901   -1.8053    1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2156    0.0271   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2444   -1.2290    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8333   -1.1490   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622   -2.4052    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1567   -2.3650   -0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860   -0.8984   -1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7898   -3.5697   -0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096    2.1472   -0.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6112    2.7359    0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096    4.5381    1.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0046    2.9454    2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930    4.2481    2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    1.4270    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8356    4.8656    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101   -0.2782    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    2.3804   -1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9132    1.2082   -2.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7880    0.9471   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2367   -1.2650    1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8449   -1.1030   -0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3217   -3.3454    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 35  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6 12  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 34  1  0  0  0  0
  8 27  3  0  0  0  0
  9 28  3  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 17 37  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11326715

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.34
10 0.34
11 0.28
12 0.57
14 0.12
15 -0.15
16 -0.14
17 -0.15
18 0.08
19 0.07
2 -0.34
20 -0.15
21 1.16
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.07
27 0.48
28 0.48
3 -0.34
34 0.37
35 0.4
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.68
40 0.15
41 0.15
42 0.15
5 -0.36
6 -0.57
7 -0.55
8 -0.56
9 -0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 acceptor
1 9 acceptor
6 14 15 16 17 19 20 rings
6 18 22 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00ACD4FB00000001

> <PUBCHEM_MMFF94_ENERGY>
73.4616

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.684

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18343309183948097342
10483366 6 18264474098165425125
10622 236 18042109973499849106
11315621 246 18265628580572486582
114674 6 17690277535964738889
11513181 2 18267593399035690350
11552529 35 18270123396659939856
11607047 403 18122891287083581272
12553582 1 18334866038421568491
12788726 201 18337114466886425345
13533116 47 17835803376522739271
13631057 29 18411987970665244172
14866123 147 18271539628546454633
14950920 106 13758062004894817735
15250474 111 18262518066309373242
15537594 2 18188507795043256827
17138139 8 18334018319636862810
19026451 147 18191575565597667738
20775438 99 17261857262640692911
20775530 9 18334859463116846771
21133410 171 17830970850265780307
23559900 14 18342453789898708305
3004659 81 18333732433317165687
397830 11 18199167527107459978
4017518 198 17329979201571088687
46194498 28 17317316547751371405
463206 1 18263646332627411515
4756261 7 17260431170352097656
508706 21 18057613070466384711
6201320 77 15694669145652380670
6438754 60 18265610056357686099
7970288 3 18271249433948013031

> <PUBCHEM_SHAPE_MULTIPOLES>
521.85
11.61
5.69
1.47
1.33
2.84
0.29
-14.97
-3.22
-6.1
-0.14
1.54
-0.18
-2.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
1120.023

> <PUBCHEM_SHAPE_VOLUME>
287.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
