4678
  -OEChem-05042406563D

 33 32  0     1  0  0  0  0  0999 V2000
   -1.1368   -1.8058    1.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0927    1.1311    0.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796    0.4635    1.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -0.9310   -0.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936    0.4861   -0.4079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1806   -0.2318   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579   -0.8940    0.0123 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8840    0.5266    0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1265   -1.3426   -0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162    0.7328   -1.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1749    0.0930    0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1820    1.3948   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438    0.6724    0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795   -0.2950   -0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084   -1.4807   -0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525    1.3180    1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554   -0.1490    1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456   -1.9307   -1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0492   -0.9252   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4131   -2.0313   -0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469    1.0752   -2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3267    0.2428   -2.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674    1.6220   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126    0.1239   -1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8654    2.1038    0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737    1.9610   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -1.3009    1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206    1.4076    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482    0.1244    1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8555    1.9092   -0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2514   -1.0708   -0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2579    0.2351   -1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8772   -1.4268    0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 27  1  0  0  0  0
  2  8  1  0  0  0  0
  2 30  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  1  0  0  0  0
  4 33  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  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
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4678

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
11 0.57
12 0.3
14 0.28
2 -0.68
24 0.37
27 0.4
3 -0.57
30 0.4
33 0.4
4 -0.68
5 -0.73
7 0.34
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 donor
3 6 9 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000124600000001

> <PUBCHEM_MMFF94_ENERGY>
22.83

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.68

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17846211146446146230
10465860 250 16845572011092071834
11615757 297 12612755713890840022
12186901 62 16515400742191984038
124424 183 17132113537178031425
12932764 1 17313374673621442888
13024252 1 13551460502098279219
13296908 3 17060054895347217032
14943859 89 17989208148829746281
16945 1 17386275588513791349
17834072 14 16702299049134173384
17834072 8 18201440237929758316
18186145 218 18334566958532354968
1986462 14 18410572911415045142
200 152 17561363981022063582
20279233 1 13901911111251846092
20645477 56 17895192259602906236
20645477 70 18273217504517351062
20653085 51 18040721414925586512
20671657 53 18343867714976269724
22485316 2 17132111355835525654
22854114 59 9799693697180362702
23402539 116 18342734100654224325
23559900 14 17775562053379999936
3286 77 17916295207385455901
347723 3 15913049777384860137
58051976 100 18413107294354671127
81228 2 16955637724763361731
9882013 296 7853571309908560024

> <PUBCHEM_SHAPE_MULTIPOLES>
259.66
7.91
1.39
1.25
7.52
0.23
0.01
0.74
1.3
-0.38
-0.08
-0.58
-0.03
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
491.108

> <PUBCHEM_SHAPE_VOLUME>
160.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$