61032119
  -OEChem-05062403333D

 36 37  0     0  0  0  0  0  0999 V2000
    1.8926    0.9297    0.6984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1755    1.9804    0.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5915   -0.0276   -0.3103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417   -1.8827   -0.3520 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0335   -0.8900   -0.3901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6081    0.1901    0.2392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2897    1.3812   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059    1.6043   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748   -0.5454   -0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505    0.4839    0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9140    0.3544   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2078   -0.1506   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505    1.1626   -0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399   -0.6514    1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7292   -0.4293   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4198   -1.5207   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2398    0.7060   -0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9291   -1.1080    0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3132   -2.3367   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3350    0.7497    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015    1.9487   -0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038    1.7568    0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    2.6762   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5079    1.2288   -1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.6923   -0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600    1.4238    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191    2.0663   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0209   -1.1842    1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3876   -2.0018   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8563    1.2470   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2991   -1.9939    1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4237   -3.4125   -0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6133   -0.3996   -1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3881   -1.7143    0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8252   -0.7963    0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4130    0.7972    0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 20  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4  9  2  0  0  0  0
  4 19  1  0  0  0  0
  5 15  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 20  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61032119

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.36
10 0.08
11 -0.15
12 0.09
13 -0.15
14 -0.15
15 0.1
16 -0.15
17 -0.15
18 -0.15
19 0.16
2 -0.57
20 0.54
25 0.4
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.87
30 0.15
31 0.15
32 0.15
33 0.4
34 0.4
35 0.37
36 0.37
4 -0.62
5 -0.9
6 -0.8
7 0.37
8 0.28
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 5 cation
1 5 donor
1 6 donor
3 3 4 9 cation
6 10 13 14 15 17 18 rings
6 4 9 11 12 16 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
4

> <PUBCHEM_CONFORMER_ID>
03A346B700000001

> <PUBCHEM_MMFF94_ENERGY>
78.8896

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18259988167236353042
11036077 3 17894633643398133019
11315181 36 17489309710703338569
11524674 6 17346597478269627583
11545043 162 17846495984582657795
11796584 16 18272937133030873582
12236239 1 18333734636872836740
12596602 18 17845931935349548610
12730499 353 14490192700781954952
12788726 201 18335980848776146336
12916748 109 8358262553226845008
13167823 11 18336545031200122734
13533116 47 13901638394103829756
13914758 101 14979686446682623659
14123256 10 8574709100914229745
14251731 8 18411979156869931301
14251752 14 18335420145169377504
14251764 18 18411421734956008485
14420673 8 18410577266559816955
14576447 43 18186517692926401754
14617045 38 18334014969367375002
15042514 8 18195247952674741399
15183329 4 18408600353374320447
15188451 53 16199855293382461719
15196674 1 18338515343473994254
15531645 54 18272651242600773185
15537594 2 18040148505190997474
17492 89 18049441745204851331
17834072 8 18411696586945520645
17844677 252 18341055219365711513
1813 80 17095244700479995351
19141452 34 18411416241334296807
19489759 90 17060622183518346409
20157964 124 11383835969804143116
21267235 1 18335988635488153459
21315763 191 18260829323775715118
2215653 11 17917712387563100070
22950370 63 18260546744823383364
23016692 55 18411706482914024886
23035841 295 18334294258358348962
23402539 116 18060695105181567813
23522609 53 18043839561415215236
23559900 14 18129654326243197968
3004659 81 18334575746515256600
335352 9 18411135840674507741
351380 180 11167945766494530134
351380 3 18186796981079125506
4073 2 18042408100702335570
4214541 1 18411418427546542261
4463277 17 18408886243904790284
465052 167 18342744052620762118
5104073 3 18270400619634430153
5385378 56 17988095374665161715
559249 180 18412824694497442327
59682541 35 8934706817351331821
59755656 215 18202006473860260798
7226269 152 17846219921665848937
9965369 4 18412543202551482251

> <PUBCHEM_SHAPE_MULTIPOLES>
379.93
17.34
1.88
0.8
4.6
0.36
-0.06
1.75
-0.11
-1.46
0.12
0.62
0.04
-0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
806.163

> <PUBCHEM_SHAPE_VOLUME>
211.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$