8484866
  -OEChem-04192421163D

 42 44  0     0  0  0  0  0  0999 V2000
   -0.3308   -0.9306    0.9458 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091   -4.6409    0.3266 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320    3.7498    1.2948 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554    2.0479   -0.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633    0.4997    0.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1140   -0.5915    0.5235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069    1.6156    0.9336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9692    1.3142    0.3479 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220   -1.5222    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -2.3042   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8203   -2.0988    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808   -0.0983    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8649   -3.6950   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4533   -3.5486    0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638    0.3521    0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656    0.8019   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776    2.1558    0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646    1.6592    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    2.9926   -0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1157    0.4506   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398    4.2908   -1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8106    0.1932   -1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2901   -1.1300   -1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8396   -1.5634   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9275   -2.3881    0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276   -1.7644   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809   -4.2490   -1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780   -3.6313   -1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1968   -3.7573   -0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928   -3.8223    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0374    2.3064    1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845    0.3943    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7880    2.0212    1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4188    2.4619   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042    2.5938   -1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3045    3.1671    0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3996    4.6906   -0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    4.1273   -2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7977    5.0374   -1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9637    0.8576   -2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8888   -1.6970   -2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9429   -2.4869    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 17  2  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5 16  2  0  0  0  0
  6 20  1  0  0  0  0
  6 24  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 31  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  2  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8484866

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 0.18
11 -0.14
12 -0.09
13 0.23
14 0.41
15 0.1
16 0.81
17 0.5
18 0.48
19 0.28
2 -0.46
20 -0.04
22 -0.15
23 -0.15
24 -0.01
3 -0.38
31 0.37
32 0.37
4 -0.43
40 0.15
41 0.15
42 0.15
5 -0.57
6 -0.28
7 -0.49
8 -0.73
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
5 1 9 11 12 15 rings
5 6 20 22 23 24 rings
6 2 9 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0081780200000001

> <PUBCHEM_MMFF94_ENERGY>
48.3379

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.681

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17047904338583548496
10090160 65 18410007771165589080
10616163 171 18056194666512950895
10940486 97 17836935490429224244
11069576 57 18270098155305934071
13911987 19 18120669173261412629
14790565 3 18122638407297890073
15099037 8 18054225432207117297
15537594 2 18059854026168109671
17492 89 18269273461276308447
18681886 176 18337101359036965912
19319366 153 18268699679177724071
20028762 73 18342735235052968446
20642791 105 17687181307137385920
20775438 99 17626937930889977628
21634736 98 18267585697958186115
221490 88 18338242535572871899
23379529 103 17916025651144147071
235170 7 17749379361323023271
23558518 356 18268161854877903657
23559900 14 18267292149859749681
23566358 27 18267039262280566617
23598288 3 17558261034428211325
266924 87 18411424972992149656
340366 18 17762909757777604005
352729 6 18265628735096460704
3737641 26 18341342128119441547
394222 165 17896308289606110672
4280585 95 17904470805990542850
4409770 3 17760379077268189504
46194498 28 18040987471766127813
463206 1 18342170111835889783
484989 97 18049170152783916866
6669772 16 17624968722497073241
7164475 11 18270397161864152232
9709674 26 18336270037687927067

> <PUBCHEM_SHAPE_MULTIPOLES>
477.89
9.38
6.09
1.18
11.68
0.22
0.15
-1.52
4.12
-6.93
0.42
0.52
0.51
-1.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
974.76

> <PUBCHEM_SHAPE_VOLUME>
279.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$