71442958
  -OEChem-04232416173D

 33 33  0     1  0  0  0  0  0999 V2000
   -3.3075   -2.2590    0.4582 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1620   -1.8070    0.1704 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0853    1.9612   -0.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8835    2.4627    0.2471 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8496    0.6353    1.8836 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430    0.8103    0.5055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913   -0.0156   -0.3163 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9695    1.3503   -1.6063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158   -1.4722   -0.4145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5409    0.2220   -0.3595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5866   -1.9082    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1995   -0.6993    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5861   -1.2809   -0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7642    1.6606   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2765   -0.9032   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4548    0.5521   -0.4918 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4331    0.6908    0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753   -1.7791   -1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9138    0.0406   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048   -3.0025    0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -1.6277    1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6315    0.4488   -1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0826   -0.3411    1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2654   -0.8387    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631   -1.5852   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360   -0.1899   -0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419   -1.4226   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874   -0.9746   -1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5045    1.0102   -0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2533    2.9027    0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    2.3324   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214    1.2999   -2.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.7113    2.6067 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 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  2  0  0  0  0
  5 17  1  0  0  0  0
  5 33  1  0  0  0  0
  6 17  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8 16  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71442958

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
145
22
68
98
19
78
131
143
35
133
36
66
151
30
26
53
21
147
7
97
127
31
138
37
146
62
129
17
48
113
99
10
40
12
44
109
90
80
136
39
134
125
137
11
29
126
54
51
116
108
45
8
86
67
92
55
61
117
5
114
9
13
89
65
6
56
43
148
81
105
25
120
23
75
76
71
41
102
18
63
87
2
141
20
60
14
112
57
79
83
4
123
64
91
77
24
69
100
140
101
49
149
38
150
115
82
16
85
142
121
73
95
128
94
3
93
88
110
84
52
130
42
103
70
72
58
119
27
74
59
144
50
96
124
106
15
118
139
135
111
132
107
33
34
104
47
46
28
122
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.46
10 0.33
12 0.23
13 0.23
14 0.66
15 0.23
16 0.33
17 0.66
2 -0.46
22 0.36
3 -0.65
30 0.5
31 0.36
32 0.36
33 0.5
4 -0.57
5 -0.65
6 -0.57
7 -0.9
8 -0.99
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
1 8 cation
1 8 donor
3 3 4 14 anion
3 5 6 17 anion
4 2 11 13 15 hydrophobe
5 1 7 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0442220E00000001

> <PUBCHEM_MMFF94_ENERGY>
20.9277

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.009

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18272936011627418152
10670039 82 18335152994235673508
11405975 8 18335139735260732130
12173636 292 18412542111335117911
122479 349 18409170991293308679
12596602 18 17168427189397143512
12633257 1 17748823020981313892
12788726 201 17391088288659588778
14123255 352 18342734130966674752
1420 369 8790591616089717805
14251757 17 17917990585638208232
14576447 43 11167942463949412422
15239154 128 18410017623720358879
17834072 32 18339084770470031165
18186145 218 17346607408344791310
20432913 95 14707200037489864338
20645477 56 17988928924031367974
20645477 70 16558484027938819022
21388113 180 17844795074697223096
21652331 79 18411422812829412319
23503958 25 18270966859390361874
235170 7 16487258763548905141
23557571 272 18340786912890586543
23559900 14 18339647720323895070
341906 21 18409166627706275406
474 4 18041000630833836958
5104073 3 18261680259929210835
7064713 232 18334859398291826804
7808743 9 18195810902242391276
960060 61 13254797940918303434
9981440 41 18334858316366549115

> <PUBCHEM_SHAPE_MULTIPOLES>
324.11
12.19
2.56
1.08
5.9
0.28
0.13
6.3
1.53
-2.62
0.06
1.36
0.17
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
613.625

> <PUBCHEM_SHAPE_VOLUME>
201.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$