62646240
  -OEChem-05062406163D

 40 41  0     1  0  0  0  0  0999 V2000
    2.3412   -2.2568    0.4689 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4272   -1.3068    0.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7764    1.4391   -0.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1213    0.3347   -0.7354 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126   -0.1396   -0.6875 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327    0.1077   -0.0717 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8529   -0.5147   -1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3023    1.4326    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -0.8528   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658    2.0884    1.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677   -0.7389   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9546   -0.1826   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770   -1.8957    0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647   -1.0200    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1300    1.1955   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3505   -0.4792    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5260    0.8990   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157    1.7362   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1615   -2.7027    0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8684    2.8565   -0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965   -0.5978    0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2887   -1.4246   -1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6988    0.1784   -1.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0813    2.1413   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590    1.2512    1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601    1.3893    2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834    2.9491    1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1682    2.4556    0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8242    0.6001   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4513   -0.5372   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0530   -2.5353    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8942   -2.0881    0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793    1.8681   -0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759    2.8146   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1298   -3.2076    0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6088   -2.9302    1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6719   -3.1019   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4136    3.3709    0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4644    3.2006   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9332    3.1121   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62646240

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.08
11 0.17
12 0.05
13 -0.11
14 -0.15
15 -0.15
16 0.08
17 0.08
18 -0.15
19 0.28
2 -0.36
20 0.28
29 0.36
3 -0.36
30 0.36
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.99
5 -0.57
6 0.27
7 0.18
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 acceptor
5 1 5 9 11 13 rings
6 12 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03BBE7E000000002

> <PUBCHEM_MMFF94_ENERGY>
51.8987

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.6

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18334859377323125765
10319926 262 18337940239295960394
10411042 1 17976547431709372603
10498660 4 18412544275760861656
11089746 13 18270673174011526268
11128504 68 14620513458819715976
11595378 159 16733539408405612348
12403259 415 18271810159508638488
12596602 18 16153719751606830412
12788726 201 17416122768406771201
13402501 40 18343016735968768576
13631057 29 18337392750919310123
14251764 38 18263084486422510688
14528608 73 18343295951085228044
14739800 52 18339626855372453280
14787075 74 18198622327156236674
15196674 1 18335986380609431870
15778101 99 18338524044930075461
16087824 20 18409448074042385247
17349148 13 17385445457430148750
1768 85 17415554586993188408
17980427 23 17603878826602139446
19377110 9 17749393676238082675
20645477 56 18335705984054446085
20681651 13 18341054025834237195
21033648 29 18201710791226628696
21315763 129 18411697725170064696
21618674 54 18335984177439122919
21859007 373 16954767641677550037
23227448 37 18058161907462875164
23402539 116 18334294283848786078
23557571 272 18341623632501423334
23559900 14 18197491818924195338
2916195 48 18342452690544913928
300161 21 18261108526698590135
34797466 226 17775289365199553549
34934 24 18262236617054545375
351380 180 18413107265022862836
3545911 37 18336270050271973109
441001 317 18411418401850429141
474 4 17894641335478396172
5104073 3 18261956254158185355
53917941 68 18187352200550207309
59554788 62 17385722439960791055
633830 44 18341885316922786412
67856867 119 18263635191550720090
6913067 236 17749655389753837606

> <PUBCHEM_SHAPE_MULTIPOLES>
393.74
12.88
2.82
0.9
6.42
0.15
0.08
5.98
0.34
-2.42
0.62
1.1
0.13
1.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
809.344

> <PUBCHEM_SHAPE_VOLUME>
230.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$