4883
  -OEChem-04172420193D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.2918   -1.5990   -0.4788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9549   -2.2941   -0.8745 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5774    1.1193   -1.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570    1.0289    0.6456 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174   -0.0534    0.6314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7430    0.0373   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5928   -1.3926    0.1755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4553    2.3769    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738   -1.7232    0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0927    3.3883    1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447    2.5252   -1.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062   -1.2164   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -0.4893   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5696   -1.5596    1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067   -0.4418    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232   -0.1009   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799   -1.1712    1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954    0.6756   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1296    0.8902    0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1425    0.1007   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7845    0.1936   -0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2843   -1.5619    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4893    2.5811   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9512    0.9387    1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369   -2.7646    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063   -1.0610    1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624    3.2515    1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862    4.4121    0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7577    3.2947    2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464    2.0298   -2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5374    2.1391   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4380    3.5833   -1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8753   -2.1008   -1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602   -0.2214   -2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507   -2.1536    1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216    0.4613   -1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -1.4496    2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709   -0.3405    1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9935    1.4707    1.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.4369   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831   -0.0751    0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 33  1  0  0  0  0
  3 18  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  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
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  2  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4883

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
131
78
35
137
59
122
103
108
71
94
42
123
136
87
20
22
84
134
113
86
91
95
80
105
36
132
93
118
96
100
60
46
28
115
66
140
54
138
133
139
10
143
102
57
9
88
76
111
55
85
116
97
67
58
73
65
75
124
14
120
48
101
63
109
89
110
119
128
49
79
18
27
126
56
26
70
130
112
135
99
24
98
121
47
29
127
8
7
11
142
62
92
117
2
30
34
82
41
106
15
72
51
50
77
39
129
107
25
61
81
4
19
125
69
68
52
43
32
5
104
37
141
40
144
64
16
44
6
45
53
38
33
114
31
21
23
17
90
3
12
83
74
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
12 0.08
13 -0.15
14 -0.15
15 0.12
16 -0.15
17 -0.15
18 0.57
19 0.06
2 -0.68
24 0.36
3 -0.57
33 0.4
34 0.15
35 0.15
36 0.15
37 0.15
38 0.37
4 -0.9
5 -0.55
6 0.27
7 0.28
8 0.27
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0000131300000001

> <PUBCHEM_MMFF94_ENERGY>
45.3987

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.675

> <PUBCHEM_SHAPE_FINGERPRINT>
10087517 78 18337667628921128228
10615611 76 17896342305494335396
10646746 165 18412826867697782672
10670039 82 18334304171327588916
10937287 8 17838059208999583017
11796584 16 7997700804821295728
12107183 9 17975968761790032978
12390115 104 18335991900175066436
12596602 18 17095526244055097144
12916748 109 18337399326266067090
12969540 114 16343696656250682058
13965767 371 17609786292510228421
13994607 96 18272079470990599037
14251751 93 18413389843162934780
14251757 17 17917427648933997448
14251764 30 12246235776563244429
14251764 75 17625269615490571161
14739800 52 18268127882235173656
15163728 17 18270418095787668366
15209294 21 18186518787362236414
17834072 32 18265052423336738029
20603629 256 16444174331821490386
20739085 24 17168707410760790362
23402539 116 18340200916480433799
235170 7 17417821650993620428
23557571 272 18271810159392762823
23559900 14 17914054192741702534
25122255 55 11314575482229923344
3268164 11 18130782386934931895
441001 317 18411698798663748080
6299153 45 18116141183189397914
7808743 9 18342176614073426457

> <PUBCHEM_SHAPE_MULTIPOLES>
363.44
10.96
3
1.21
11.79
1.91
-0.02
5.33
0.19
-4.77
0.42
0.1
0.2
-1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
727.561

> <PUBCHEM_SHAPE_VOLUME>
215.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$