62829
  -OEChem-10191916313D

 48 49  0     1  0  0  0  0  0999 V2000
   -0.4526   -0.8685   -0.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036   -1.8992    1.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6207    0.4131    2.2018 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089    0.9529   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0987   -0.1887    0.2459 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8700   -0.4420   -0.5679 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4154    1.6083    0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464    1.8946   -1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3957   -0.3662   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353   -1.1553    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5684    0.1962   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5977   -1.5091    0.0101 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8289   -0.0928   -0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7303    1.1410    1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8296   -1.0065    1.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316   -1.1067   -0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036   -0.3744   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1097   -0.2349    1.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9735   -1.5424   -2.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0082    0.2336   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8673    1.6349   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4071    2.7123   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0846   -0.4991    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975   -0.6916   -1.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531    2.4768    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4516    1.9564    0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    0.9439    1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3594    2.6257   -0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1190    1.3924   -2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.4467   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4077   -1.0464   -1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4646   -2.5978   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404    0.8332   -1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5788   -0.5422   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6612   -0.7839   -1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4457    0.7341    1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1054    2.1074    0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934    1.3269    1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534   -0.3396    1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9983   -1.8381    2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1448   -1.1555   -2.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9035   -1.1884   -2.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9660   -2.6352   -2.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5086   -0.3679   -1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6774    0.2046    0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3019    1.7716   -1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2730    3.6965   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9861    2.6332    0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  2  0  0  0  0
  9 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  2  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62829

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.43
10 0.72
11 -0.28
12 0.42
13 0.14
14 0.14
15 0.06
16 -0.28
17 -0.12
18 0.49
19 0.14
2 -0.57
20 0.28
21 -0.29
22 -0.3
23 0.1
24 0.1
3 -0.57
31 0.15
4 -0.19
46 0.15
47 0.15
48 0.15
5 -0.06
6 -0.1
7 0.09
8 0.09
9 -0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 22 hydrophobe
1 3 acceptor
3 11 13 14 hydrophobe
3 4 7 8 hydrophobe
5 12 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000F56D00000001

> <PUBCHEM_MMFF94_ENERGY>
30.0436

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16081359817234489907
11089746 13 18335696161042091228
11315181 36 17489871565994039018
11370993 144 17312822649874912187
11405975 8 17241047720704213080
11552529 35 16734122312934898771
12166972 35 18200591518106300201
12236239 1 18130787879881819390
12507557 5 18201440323987086875
12633257 1 16081093679802225741
14341114 176 14273732945753461214
14466204 15 18114174212062893964
14849402 71 12685676459397223214
15183329 4 17846222125026042030
15238133 3 17822301145155780716
15475509 8 18188218607128150780
15788980 27 18409450319086538388
17980427 23 16271938145959754288
18222031 100 12031790279871328498
19489759 90 16056885727766606730
200 152 14692573225583730627
20511986 3 17845920901768475126
21033648 29 18339631335055036752
21054139 6 11671777170139849036
21150785 3 12031784808399147680
21709351 56 18341890830985554942
23402539 116 16200157577528260538
23557571 272 15267072448990318938
23559900 14 16414902153893182386
2838139 119 18340762672406501477
34797466 226 14692298412697311000
3545911 37 17988925587084222759
474229 33 10015866470799417244
5104073 3 16515970384269266480
5385378 56 17749947752715548762
57724786 102 17749958881065561500
59755656 215 18341052922153943630
59755656 520 18040994064161638083
6328613 192 18040724701245754380
633830 44 18187080693506983134
7226269 152 18412549812416889528
9971528 1 18343587369728782916

> <PUBCHEM_SHAPE_MULTIPOLES>
435.14
14.39
2.05
1.52
10.61
0.89
0.17
6.06
-1.87
-2.12
-0.33
-1.12
-0.17
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
896.622

> <PUBCHEM_SHAPE_VOLUME>
254.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$