146149850
  -OEChem-06142410143D

 37 39  0     0  0  0  0  0  0999 V2000
   -3.7042    1.6790    0.9950 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1513    3.2414   -0.8091 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1321    0.3513    2.0410 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1070   -0.0954    1.4967 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    1.0215   -0.9586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066   -2.8559   -0.5378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9690   -2.3090    0.2242 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    0.1869    0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339    1.4110   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032   -0.9719    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498    1.2697   -1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048   -0.7813    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0941    2.0439   -0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2612   -1.9381   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330    1.6223   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    0.3749   -0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010    0.2739    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2176    2.4271    0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1856   -0.9013   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9172   -2.0534   -0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8830   -2.8815   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4620   -1.1151    0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8396    2.2727    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1234    1.6539   -0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7880   -1.1204   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840   -1.8985    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    0.4363   -2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616    2.1838   -2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7209   -0.6355    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8473    0.1237   -0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400    0.0550   -0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219   -0.4016   -1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973    3.4188    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0740   -2.3792   -1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0527   -0.4586    1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4343   -3.7184   -0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1593   -3.7848   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 37  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 14 21  3  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 36  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149850

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 0.09
11 0.3
12 0.2
13 0.72
14 -0.2
15 -0.09
16 -0.15
17 0.04
18 -0.11
2 -0.57
20 -0.3
21 -0.18
22 0.14
3 -0.21
31 0.37
32 0.15
33 0.15
34 0.15
35 0.15
36 0.18
37 0.27
4 -0.21
5 -0.73
6 0.3
7 -0.71
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 21 hydrophobe
1 5 donor
1 6 donor
1 7 acceptor
5 1 15 16 17 18 rings
5 6 7 19 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B611DA00000001

> <PUBCHEM_MMFF94_ENERGY>
19.9051

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18408042896874007446
10319926 262 17417545621898446421
11069576 57 15865172608562969290
11545043 162 18202559549377770488
117089 54 18337401520741940363
11796584 16 18198625419996828862
12107183 9 18339089190297977345
12403259 118 13038896785405337837
12592606 108 18336264639689781483
12633257 1 15985099764402678055
13009979 54 18412552002275535145
13540713 5 18264510497443857949
13583140 156 17203602653840270145
13673619 4 18201438056766697786
13690498 29 17894632500335374212
13782708 43 18201152170790444070
13828863 39 15264794420075147105
14178342 30 18201168659048437773
1420 369 18336261340378866563
14251740 57 18337667624277481680
14251751 18 18272373049074184622
14251764 30 18342176640206869514
14848178 5 18337662135594133439
14931854 50 17385999563946064467
14950920 106 16917063399591823051
15188451 53 18131629011125611575
15537594 2 17895195437567254977
15880784 105 18413392038044178296
16120349 21 18338805524866430753
17492 54 16008748009095708456
17492 89 18338799034785633549
17780758 139 18130787811114701201
18222031 100 18187637029052357056
193927 3 18259704527416712387
19784866 240 18260267473423358509
20028762 73 18408321077959708698
20775530 9 18337379478979592955
21033648 29 15482406269873595969
21304304 249 18413108376987565063
21315759 148 18131059395662522122
229767 44 18131631205227030023
23559900 14 18341603824170919465
270888 7 9727637197863567334
2748736 6 9943521891141764946
2838139 119 9871458834100102150
2916195 48 9007049180299735918
3004659 81 17968088759527064367
3459 39 10375584829420391134
351380 3 18260828241417485219
3680242 22 18267597969186159267
44062 13 18113887252971869205
5104073 3 17989492926257013096
559249 180 18408324359488113917
76465 3 18336265738531282093
7970288 3 18408885156888142198
8863177 126 18272928307057748538
960060 61 15791718715866186625
999808 66 18131068191513373366

> <PUBCHEM_SHAPE_MULTIPOLES>
425.82
15.89
3.41
1.19
12.18
0.64
-0.28
17.97
-0.85
-1.83
0.8
0.6
-0.36
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
884.996

> <PUBCHEM_SHAPE_VOLUME>
243.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
