62370
  -OEChem-04262404133D

 52 53  0     1  0  0  0  0  0999 V2000
   -4.9351   -1.4372   -0.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871   -0.5878   -1.0864 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8130   -0.5110   -0.4423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3310   -0.3230   -0.3193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5448   -0.7441   -1.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682   -0.1937   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2523   -1.0765    1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521   -0.5634   -1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476    0.1185   -2.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1521    0.8387   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786   -0.1823   -0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7108   -1.5598   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0776   -2.9228    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9185    1.0007    1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864    1.8754   -0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1370    1.0752   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1278   -1.0953    0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8956   -3.7768    1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2447    2.2997    1.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0126    3.1745   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2714    1.4279    0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2622   -0.7425    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7918    3.3865    0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8340    0.5191    1.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867    0.7463   -0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -0.2223   -2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4634   -1.8025   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.8810   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300   -0.7243    0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429   -2.1232    0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4438   -0.6073    1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100   -1.0580    1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4470   -0.0628   -2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735   -1.6404   -1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714   -0.2684   -3.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448   -0.0344   -2.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042    1.1984   -2.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -2.8243    0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9922   -3.4417   -0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2533    0.1802    1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0978    1.7577   -1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7050    1.7914   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6887   -2.0794    0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3945   -4.7325    1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8894   -3.9873    0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0284   -3.2677    2.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8437    2.4657    2.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6638    4.0212   -0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7161    2.4105    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999   -1.4497    2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0448    4.3980    1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7171    0.7939    1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 11  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 19  1  0  0  0  0
 14 40  1  0  0  0  0
 15 20  2  0  0  0  0
 15 41  1  0  0  0  0
 16 21  1  0  0  0  0
 16 42  1  0  0  0  0
 17 22  2  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 23  2  0  0  0  0
 19 47  1  0  0  0  0
 20 23  1  0  0  0  0
 20 48  1  0  0  0  0
 21 24  2  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62370

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 0.12
11 -0.14
12 0.57
13 0.06
14 -0.15
15 -0.15
16 -0.15
17 -0.15
19 -0.15
2 -0.81
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.48
4 0.27
40 0.15
41 0.15
42 0.15
43 0.15
47 0.15
48 0.15
49 0.15
5 0.3
50 0.15
51 0.15
52 0.15
6 0.27
8 0.14
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 18 hydrophobe
1 2 cation
6 10 14 15 19 20 23 rings
6 11 16 17 21 22 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000F3A200000001

> <PUBCHEM_MMFF94_ENERGY>
83.8376

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18410019814138050641
10319688 45 17914043463697236767
10319926 262 18341055125525180334
105312 117 16773789286566748340
10912923 1 17968100850076274262
11049842 53 18119279214596917654
11101153 10 18197494236737536404
11524674 6 14273454777959584945
11796584 16 10881670305185469944
12107183 9 17975405820584652242
12403259 118 18272364287604586628
12403259 415 17632589227535737438
12596602 18 18114455747527453456
12616971 3 17458635501389865708
12969540 114 15482664676612244588
13073987 5 18410007745991800018
13403585 85 18342172289003994024
13583140 156 17988634207970956126
13911987 19 16128655240951708765
14178342 30 18334586723893172007
14565420 104 17695085301330016417
14844126 61 18336267950692959283
15348495 7 18413105035929522722
15463212 79 18335422301554170899
15484559 13 14178948231409802680
15950262 2 16126137222518983161
16992779 147 16685144168055539369
17780758 139 18261107508564942223
17844677 252 18411705400492601628
19377110 9 18041289854300613620
21033648 29 17418081123232551794
21401589 2 18057895658251094353
22224240 67 18126863612310552585
22956985 138 17257369073450373515
23522609 53 17677916577775735332
23557571 272 18130245777815399165
25122255 55 12829483702375045432
2838139 119 17631721665659544608
312425 54 18334573500274176746
3633792 109 17970329457235730279
3663271 9 18335133207669259762
4144715 1 18340775866672258394
5104073 3 18410566280850619146
5364581 5 18270959171541924872
5924683 9 18334295396129316259
5969126 39 18059283375322366231
7288768 16 17772771381104843537
9981440 41 17988081084966096311

> <PUBCHEM_SHAPE_MULTIPOLES>
478.08
15.84
3.47
1.47
26.9
0.14
0.3
-2.45
-6.46
-7.91
-1.15
0.33
-0.08
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
989.238

> <PUBCHEM_SHAPE_VOLUME>
274.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$