57281443
  -OEChem-12282219083D

 36 35  0     1  0  0  0  0  0999 V2000
   -2.0104    0.3603   -2.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661    2.0985   -0.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748    0.1276    1.8121 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.3557    0.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0227   -0.4426    0.1379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2837   -1.6785    0.7773 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950   -0.6067    0.3940 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1875    0.1400    0.7545 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8435   -0.3790   -1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333   -2.1007    0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3048   -1.0779   -0.1287 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2344   -0.4001    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9810   -0.1026   -1.1082 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2943    1.6297    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -1.0223   -1.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6537    1.0984   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3039   -0.1653    0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394    0.0725    1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0493   -0.7667   -1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248    0.6938   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7573   -2.6425    0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224   -2.5643    0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801   -2.2414    1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1094   -0.8271   -0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275   -1.8827   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7361   -0.6520   -1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781   -0.7067   -0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -2.1143   -1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049   -0.7260   -2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4078    0.7959    0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1460    1.7161   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9204    1.7472    0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333   -2.4026    1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0083   -2.1477    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4663    0.9410   -2.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678    3.0606   -0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 35  1  0  0  0  0
  2 14  1  0  0  0  0
  2 36  1  0  0  0  0
  3 12  2  0  0  0  0
  4 14  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  6 11  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57281443

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
65
29
110
53
23
86
93
132
143
52
78
163
122
108
79
101
63
105
156
4
141
127
130
138
84
107
6
15
140
98
146
48
88
155
123
7
129
148
160
22
150
69
90
164
120
75
92
34
149
74
152
112
39
20
55
73
76
134
144
102
154
64
11
128
109
41
125
49
38
27
68
137
54
36
57
136
3
72
60
118
71
94
121
165
43
59
61
117
99
32
80
142
113
153
12
91
5
162
58
95
83
62
70
139
124
31
106
8
115
114
158
126
37
50
51
2
82
119
85
46
103
135
9
17
47
44
104
96
24
89
30
100
42
111
35
67
151
131
87
77
26
40
161
116
145
81
28
10
25
97
159
56
33
19
18
14
157
66
13
45
21
133
147
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
11 0.33
12 0.57
13 0.28
14 0.66
2 -0.65
24 0.37
3 -0.57
33 0.36
34 0.36
35 0.4
36 0.5
4 -0.57
5 -0.73
6 -0.99
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
3 2 4 14 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CONFORMER_ID>
036A0BA300000001

> <PUBCHEM_MMFF94_ENERGY>
21.4464

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.883

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 16443337685362019751
12707595 3 18343022185796554390
12932764 1 18261109711920030091
13296908 3 18411414046484656675
16945 1 18339357474632965273
17041 50 18341614802122405156
18186145 218 18413103974714034403
20361792 2 18131069295024140286
20645477 70 18130216159720964727
20653085 51 18409442592598752041
20671657 53 18343864398813020474
20711985 344 17913217455638642568
20871999 31 18187376436154327150
21524375 3 17405414989667333200
21947302 44 18263906895144178385
22802520 49 18261099769144352273
23419403 2 15220402694829558608
23526113 38 17603591794122415738
23557571 272 17826505854167683443
23559900 14 18261669291136494418
23598291 2 17917449625954336857
24859131 72 12967121688214164429
2748010 2 18263357147825104089
58051976 378 17978779439537498707
6049 1 18261957456954515515
7364860 26 17845660390347723616
74978 22 18341891900596116931
81228 2 17912083850481557904

> <PUBCHEM_SHAPE_MULTIPOLES>
295.83
6.54
2.01
1.52
0.2
0.74
0.37
-1.89
2.4
-0.77
-0.53
0
-0.06
0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
567.442

> <PUBCHEM_SHAPE_VOLUME>
180.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$