7019989
  -OEChem-12242200483D

 43 42  0     1  0  0  0  0  0999 V2000
    5.6759    1.9712   -0.1186 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158    0.1736   -1.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8337   -2.4479    1.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2608   -2.7998   -0.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6055   -0.4138    0.2804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369    2.0144    0.9516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8830    0.0714    0.3726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7323   -0.5307   -1.0372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0047    0.9556    0.6691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444    0.6384    0.6614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9757    0.6169    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7158   -0.9439   -0.4743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5977   -0.7850    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366    0.1484   -0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4791    0.1095   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0130   -0.8221   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5014    0.6818    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646   -2.1370    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5215    3.3596   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1232    0.1393    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985    0.0551    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0046    0.9869   -0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986    1.2986    0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029   -1.3383   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9743   -1.4936   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160   -1.1224    1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4557   -0.2677   -1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141    0.9655   -1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6715   -0.4043    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9846   -0.5205   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3820   -1.8532   -0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8258    1.0759    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0857   -0.1205    0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7805    2.4271    1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    2.0123    1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623   -3.2358    1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0757    4.2691   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340    3.5090    0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7666    3.1995   -0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7178   -0.3984   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2280   -1.1756   -1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9783    1.0236    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7035    1.5155    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  1  0  0  0  0
  3 36  1  0  0  0  0
  4 18  2  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  6 10  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  2  0  0  0  0
  8 20  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 20  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7019989

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.46
10 0.33
12 0.36
15 0.57
16 0.25
17 0.23
18 0.66
19 0.23
2 -0.57
20 0.55
29 0.37
3 -0.65
34 0.36
35 0.36
36 0.5
4 -0.57
40 0.4
41 0.4
42 0.4
43 0.4
5 -0.73
6 -0.99
7 -0.7
8 -0.85
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
1 8 donor
1 9 donor
3 3 4 18 anion
4 7 8 9 20 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
006B1DD500000001

> <PUBCHEM_MMFF94_ENERGY>
34.0471

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.938

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18335978783344892332
10835480 77 18335419101698046381
10906281 52 17774179971416382241
10912923 1 17989212521153946107
12788726 201 17632305544724297209
12916748 109 16515687719638888293
13073987 5 18409454674610729161
13533116 47 18335985268371242242
14251764 18 18060702806479578257
14461889 52 18115310114916784875
14787075 74 18198061593780466800
15048467 5 18409167748529540781
16120349 18 18408881876218618509
18222031 100 16702301252320455939
19427546 62 18263646324300759430
20281389 69 18335705993209097353
20645477 70 18337110064434696510
21049683 118 18048575304688917248
21150785 3 18201153356369651511
21344244 78 18199734874790316112
220451 1 17918275368367522503
22224240 67 18261386806652298512
23081809 10 17917709089888059415
23532345 1 18409171047602221432
23559900 14 18410013234801833066
239999 70 18412830153606896246
255183 451 18057614157863484182
300161 21 18335699464209701191
3004659 81 18335140838956362250
34934 24 18341612667645231718
4073 2 18261396723457719107
42630746 31 18261109673565887666
4325135 7 18343021107691347428
4340502 62 18040715887539988650
5374978 207 18272365339423142306
6025842 7 18412546501092134190
621550 34 18040988553849842876
8988823 20 18334292059171433178

> <PUBCHEM_SHAPE_MULTIPOLES>
372.93
16.4
2.66
0.98
24.8
0.07
-0.05
-4.7
-0.92
-6.07
0.41
0.01
0.12
-0.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
701.85

> <PUBCHEM_SHAPE_VOLUME>
232.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$