656568
  -OEChem-05052413233D

 46 47  0     1  0  0  0  0  0999 V2000
    0.7377   -0.1113    2.3366 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5447    3.5137   -0.5482 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301   -0.4254   -0.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3928   -1.2536    0.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4952   -0.5649   -2.2204 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8510    0.1551    2.4716 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298   -0.0517   -2.7137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409    2.2474    0.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9177   -3.7865   -1.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0734    3.8462   -1.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8238    3.0562   -1.7214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615    4.6434    0.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130    1.7165    0.8623 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2717   -0.4210    0.1789 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331   -0.8835   -1.1314 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2837   -0.1932   -1.3466 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2845   -0.5159    1.3465 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9447    0.1323    0.9834 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5689   -0.7247   -2.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694    0.7109    1.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9976    0.1372    2.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5080   -0.9064    1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3281   -0.5317    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563   -2.2381    1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8031   -1.5021   -0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312   -3.2085    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4546   -2.8405   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6617    0.5993    0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074   -1.9734   -1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554   -1.5731    1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    0.8908   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0790    1.2146    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497   -1.7925   -2.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1513   -0.5696   -3.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686   -0.9412    1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3524   -0.9898   -2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067    0.0976    3.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176    0.8956   -2.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335    0.9427    2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973   -0.2901    3.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6196    0.5032   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5195   -2.5395    2.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4460   -1.2097   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529   -4.2477    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5786   -4.6558   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7339    3.8849   -0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4 14  1  0  0  0  0
  4 35  1  0  0  0  0
  5 15  1  0  0  0  0
  5 36  1  0  0  0  0
  6 17  1  0  0  0  0
  6 37  1  0  0  0  0
  7 19  1  0  0  0  0
  7 38  1  0  0  0  0
  8 13  1  0  0  0  0
  9 27  1  0  0  0  0
  9 45  1  0  0  0  0
 10 46  1  0  0  0  0
 13 20  2  3  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
656568

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.37
10 -0.68
11 -0.65
12 -0.65
13 -0.51
14 0.28
15 0.28
16 0.28
17 0.28
18 0.51
19 0.28
2 1.67
20 0.53
21 0.2
22 -0.14
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.08
3 -0.56
35 0.4
36 0.4
37 0.4
38 0.4
4 -0.68
41 0.15
42 0.15
43 0.15
44 0.15
45 0.45
46 0.5
5 -0.68
6 -0.68
7 -0.68
8 -0.12
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 9 donor
4 2 10 11 12 anion
6 22 23 24 25 26 27 rings
6 3 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000A04B800000001

> <PUBCHEM_MMFF94_ENERGY>
57.8132

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.355

> <PUBCHEM_SHAPE_FINGERPRINT>
11244481 83 17756970574115892767
11477941 20 18048635674586050364
11582403 64 16331808607017862664
12156800 1 16406406086154405807
12160290 23 18264497195665749193
12363563 72 18199192969438887491
12539773 59 17531541901129407375
12553582 1 18262811764467538259
12633257 1 16270270113742968906
12788726 201 18260838068249995445
133893 2 17690580984009882457
13583140 156 18129646497361537290
13681431 1 18051416467982569553
14004458 79 18336256895151200889
14863182 85 16980395479884012243
1813 80 18268158732716254355
20600515 1 18269268135511204051
22620623 9 18411978027377993801
23419403 2 17773854545649364297
23557571 272 18343298141698254592
23598288 3 17677636188671311337
238 59 16700032835347153484
24893989 43 16542906194663059461
26353 1 18263084477874455829
35225 105 17972574629424208821
4280585 95 18266730454020935290
5262128 65 17977380861395840555
57100710 210 18411697673593553442
57527293 21 18272938249706267386
6438718 38 17825130128481597784
7471813 234 18113621226755041308

> <PUBCHEM_SHAPE_MULTIPOLES>
499.67
8.24
4.44
2.62
6.52
5.34
-0.38
-6.68
-1.17
-6.78
-1.67
1.47
-0.3
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1009.581

> <PUBCHEM_SHAPE_VOLUME>
292.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$