11173557
  -OEChem-10101914443D

 35 35  0     1  0  0  0  0  0999 V2000
    0.9401    0.3325   -0.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413    3.0178    0.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2312    2.5726   -1.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851   -3.3519   -0.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2152    1.0956    0.3730 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.1080   -1.0969    0.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5613    0.0298    0.2681 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7156    0.0341    1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993   -0.6390    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966    1.0016    0.4299 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5773   -1.7111    0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5251   -2.3328   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138    2.2519   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4135    0.2418   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333   -0.9994   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531    1.4135   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108   -1.0701   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1593    0.1012    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305    1.3428   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2702   -2.2339   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905    0.5517    1.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540   -0.7638    1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381   -1.0940   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3384    0.1325   -0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457    1.3468    1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1594   -1.2717    1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9471   -2.4959    1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9702   -2.8080   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1450   -3.0968    0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1896   -1.5770   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6804    2.3882   -0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909   -2.0435    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817    2.2758    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198    3.8328    0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8151   -2.1446   -0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 34  1  0  0  0  0
  3 13  2  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  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 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 19 33  1  0  0  0  0
 20 35  1  0  0  0  0
M  CHG  2   5  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
11173557

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 0.34
13 0.66
14 0.08
15 0.09
16 -0.15
17 -0.15
18 0.13
19 -0.15
2 -0.65
20 0.42
3 -0.57
31 0.15
32 0.15
33 0.15
34 0.5
35 0.06
4 -0.57
5 -0.52
6 -0.52
7 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
3 2 3 13 anion
6 14 15 16 17 18 19 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>
1

> <PUBCHEM_CONFORMER_ID>
00AA7EB500000001

> <PUBCHEM_MMFF94_ENERGY>
50.2219

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.897

> <PUBCHEM_SHAPE_FINGERPRINT>
12011746 2 18263078833965760039
12403260 363 18342736312952498821
12507560 14 18343018878587223512
12553582 1 18263344929360987490
13140716 1 18410856602811411475
13533116 47 18340766043596554425
14341114 176 18410296895383900784
14466204 15 18196653986441549008
15196674 1 18410855499405437681
17492 89 18265614471004454219
17804303 29 18409729526141175238
1813 80 17530959160425966372
19591789 44 18410572920422009619
20028762 73 18202275923008352823
20671657 1 18410014381415728156
21029758 27 18260831441283924966
21501502 16 18198336454122510910
23402539 116 17988351603565195581
23558518 356 18119240920679035530
23559900 14 18335698364328821344
23566358 27 18116156756366168884
3004659 81 18188215283008729094
335352 9 18338516340127927461
350125 39 18410014303826910933
45790113 53 18408595955212148196
465052 167 18187373116408234755
5104073 3 18340496646664083713
59755656 215 18193271893475431205
6138700 20 18194967336127136942
7097593 13 18265324178833729576
7364860 26 18339920524014589080
9709674 26 18337669849076212034
9981440 41 17616808177698003560
9999458 23 18113900463631920750

> <PUBCHEM_SHAPE_MULTIPOLES>
371.39
10.01
3.17
0.84
0.81
0.13
0.02
-3.62
-1.69
-2.76
0.4
-0.47
0.2
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
762.179

> <PUBCHEM_SHAPE_VOLUME>
213.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$