40632043
  -OEChem-04192419043D

 65 68  0     1  0  0  0  0  0999 V2000
   -9.4870    0.0261   -1.4256 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9576   -1.9101    0.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699    0.6907   -0.9259 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1390    2.3856   -0.1778 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0253    4.5148   -0.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481   -0.4533   -0.0061 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1720   -3.3705    0.0035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4096    0.2189    1.1757 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3695   -0.3203    0.4112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7666    1.2843    1.9064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0479    1.4734    1.6153 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690   -1.2240    1.0404 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9179   -4.4525   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.3342    2.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639   -2.1739    0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989   -0.1358   -1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810   -5.6419   -0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056   -3.9777   -1.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492   -4.8727    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809    0.0229   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785    1.1301   -0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193   -1.1349    3.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087   -0.3410    1.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1422    1.0639   -0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1288    2.3726   -1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8167    2.2539   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808    3.4698   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8353    3.5629   -0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2642    3.8207   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3775    0.4994    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6937    0.3774    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6934    1.2754    0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9755   -0.6390   -0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9748    1.1568    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2568   -0.7578   -1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2565    0.1401   -0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0133   -1.8166    1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    0.2826    1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528    0.3652    2.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3422    0.0405   -2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6215   -0.9573   -1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706   -3.4859    0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5386   -5.9924    0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543   -5.3657   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122   -6.4842   -1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2517   -3.1859   -1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208   -3.5909   -2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0007   -4.8045   -2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299   -4.1143    0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644   -5.0943    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5456   -5.7778   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824   -1.7750    3.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9390   -1.7654    2.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317   -0.4549    3.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441   -1.4245    1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5578    0.0526    2.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6836    0.1302   -0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738    2.4345   -1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390    4.5229   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042    4.1441   -0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6236    4.0942    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5044    2.0777    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2214   -1.3561   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7536    1.8554    0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4771   -1.5489   -1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 15  2  0  0  0  0
  3 20  2  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5 27  1  0  0  0  0
  5 29  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 30  2  0  0  0  0
 10 11  2  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 16 21  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  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 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 26  1  0  0  0  0
 24 57  1  0  0  0  0
 25 28  2  0  0  0  0
 25 58  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 62  1  0  0  0  0
 33 35  2  0  0  0  0
 33 63  1  0  0  0  0
 34 36  2  0  0  0  0
 34 64  1  0  0  0  0
 35 36  1  0  0  0  0
 35 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40632043

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.19
10 -0.42
11 -0.23
12 0.36
13 0.3
15 0.57
16 0.44
2 -0.57
20 0.57
21 -0.14
23 0.32
24 -0.15
25 -0.15
26 0.08
27 0.08
28 -0.15
29 0.56
3 -0.57
30 0.46
31 0.05
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 0.19
4 -0.36
42 0.37
5 -0.36
57 0.15
58 0.15
59 0.15
6 -0.66
62 0.15
63 0.15
64 0.15
65 0.15
7 -0.73
8 0.58
9 -0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 22 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
3 9 11 30 cation
4 13 17 18 19 hydrophobe
5 4 5 26 27 29 rings
5 8 9 10 11 30 rings
6 21 24 25 26 27 28 rings
6 31 32 33 34 35 36 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
026BFEEB00000001

> <PUBCHEM_MMFF94_ENERGY>
96.625

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.052

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17976259037555944810
10595046 47 18342741806637968905
10835480 77 18261111911565550305
10952577 141 17389686381981697252
11297750 10 17605546653267285334
11505856 67 16745958735981138444
11621639 208 17899121729351209373
12166972 35 18269554932163293315
12522641 68 17907591564336550860
13150687 139 18058466433756164148
13533116 47 18272649000960388163
13540713 5 17844543123510068081
1361 4 18412262866280026271
14150023 79 18410300228779617542
15001296 14 18335697218433032923
15082195 135 18412827980026124211
15183329 4 18409726275716615037
15276724 80 18410010997694208053
15320295 44 18343018879394404127
15420108 30 18192144013815498682
15484559 13 18411710885451422974
15684393 108 18341604963587090631
15705408 1 18122932861913274236
19319366 153 18272090538820230942
20157964 124 18408325501437945621
20554085 129 18200021980089960776
20721686 124 18335701663512940918
21033648 29 16298385760906653729
21304303 282 17910953875009681278
21403212 168 18114454669728656184
23559900 14 18336555923469645243
255183 451 18126853685966008646
27425 322 18198346363076631532
3411729 13 18040998479429878784
38695281 34 18338240496064266634
394071 54 18186526496850086673
4093350 32 18334292067877529229
4149490 64 18260834813108105211
4403749 210 17903924696925623016
4516262 110 18410852204643886917
5470011 282 18409724072635321391
6058803 2 17843421595668955745
9831232 110 18267582395772219399

> <PUBCHEM_SHAPE_MULTIPOLES>
680.23
20.47
6.31
1.77
57.53
6.14
1.11
-10.37
-5.81
-18.2
-2.47
-0.43
0.61
-1.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
1459.337

> <PUBCHEM_SHAPE_VOLUME>
378.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$