22033657
  -OEChem-05102413553D

 41 42  0     0  0  0  0  0  0999 V2000
    1.0240   -0.3365    0.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750   -3.5869    0.4383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8371    2.3969   -0.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2976   -2.6189   -0.8254 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3893   -0.0759   -1.3441 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6404    0.3997   -2.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4753    0.0744   -0.1564 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1676    0.1841   -1.4646 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.0915   -0.0474   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257   -0.2418    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747   -1.2985   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460    0.8830    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096    0.5738    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917   -1.3956    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3255    1.1064    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9425    1.0092    0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9966    0.5239   -0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7654    0.3387    1.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570    0.2354   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2454    1.2469   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7212    0.9308   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1256    0.0503    2.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9214   -0.0014    0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2456   -2.5233   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5942    2.1728   -0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238    1.4060    1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6011    1.5440   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839   -2.3569    0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222    2.1109    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112    1.9461    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9877   -0.7962   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330    0.7092   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546    0.3737    2.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8408    0.4090   -1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0381    0.2513    0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5647   -0.1347    3.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9771   -0.2291    1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5013    2.7072    0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6452    1.9016   -0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3102    2.8627   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990   -4.4071    0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 24  1  0  0  0  0
  2 41  1  0  0  0  0
  3 20  2  0  0  0  0
  4 24  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 31  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 22  2  0  0  0  0
 18 33  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  1  0  0  0  0
 21 25  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
22033657

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.36
10 0.08
11 0.09
12 0.42
13 -0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.13
2 -0.65
20 0.57
21 0.06
22 -0.15
23 -0.15
24 0.63
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.37
32 0.15
33 0.15
36 0.15
37 0.15
4 -0.57
41 0.5
5 -0.52
6 -0.52
7 -0.55
8 0.91
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 25 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 donor
3 2 4 24 anion
6 13 17 18 19 22 23 rings
6 9 10 11 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
3

> <PUBCHEM_CONFORMER_ID>
015034F900000001

> <PUBCHEM_MMFF94_ENERGY>
83.5729

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.038

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17676775293185326457
10050765 1 18194116554687325713
10411042 1 17906445886385332351
10835480 77 17845928636846749232
11545043 162 17988645241773445554
11796584 16 18273209829226345602
12166972 35 13038894551990988563
12236239 1 17603585235654496352
12390115 104 18129102217578710825
12616971 3 17240471512392328210
13533116 47 18059289834199084042
13540713 4 17986102131254747505
13760787 5 16732974341270119266
13914758 101 15410902825332125465
14251764 18 17676488346034970241
14294032 229 18189898626167389205
15131766 46 16443923793515389964
15183329 4 18272091565217317712
1577012 14 17749387083668900610
15927050 60 18411692167873624787
17844677 252 18339922744180138304
20281389 69 17894906308943498229
21033648 29 17559653192268366418
21065201 7 18272085007398102658
21315764 119 18338808827564490910
220451 1 17894624864273664818
22061861 79 16917068862932401172
2215653 11 17632579340378642124
22224240 67 14201402673101221393
23081809 10 17749381590073478402
23198884 109 16200429161802112273
23522609 53 17676500435840628652
23559900 14 18201999971322076520
3004659 81 18409449211170105496
335352 9 18411414021358665101
3545911 37 18272368663838462713
4073 2 18338230565926078330
5104073 3 18266448978807023784
542803 24 17458060469672198528
5486654 2 18411978028053519025
559249 180 18411410730886286643
59682541 35 11242266163968122580
59755656 215 18202284663038958862
59755656 520 18336536158594319815

> <PUBCHEM_SHAPE_MULTIPOLES>
469.31
19.85
2.31
1.43
4.21
2.11
0.26
-8.02
5.43
-5.97
0.05
4.05
-0.14
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1000.751

> <PUBCHEM_SHAPE_VOLUME>
259.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$