14367009
  -OEChem-06042102483D

 35 36  0     1  0  0  0  0  0999 V2000
    1.2319   -0.9901    0.8851 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493    2.4139   -0.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3714    0.4615   -1.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0182   -3.1630    0.8717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131    2.1377    1.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7099   -0.3356   -0.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7853    0.1804    0.4561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0474    0.8942    0.5422 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3454    1.0228   -0.3774 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7085    0.3689   -0.3451 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6202    0.3059    0.7530 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3402   -1.0679   -0.0248 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4731   -1.8521    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -0.9153   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7184    1.1425    0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856   -1.1499   -0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2614    3.0613   -1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5250   -0.1793   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9216   -2.3361   -1.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552    0.8673   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428    0.8165    0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432    0.8356    1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937   -1.6001   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698   -1.4052    1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.9026   -0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2083   -0.0275   -1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491   -1.6105   -0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3236    2.8981   -0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808    4.1373   -1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971    2.7562   -2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7353    1.5744    0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7552   -3.6484    1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6367   -2.9385   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792   -2.9834   -1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4004   -2.0153   -2.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  1  0  0  0  0
  3 26  1  0  0  0  0
  4 13  1  0  0  0  0
  4 32  1  0  0  0  0
  5 15  2  0  0  0  0
  6 18  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14367009

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.28
11 0.58
12 0.28
13 0.28
14 -0.04
15 0.69
16 -0.12
17 0.28
18 0.62
19 0.14
2 -0.56
26 0.4
27 0.15
3 -0.68
31 0.37
32 0.4
4 -0.68
5 -0.57
6 -0.57
7 -0.47
8 -0.49
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 8 donor
5 1 9 10 11 12 rings
6 7 8 14 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
00DB39210000000D

> <PUBCHEM_MMFF94_ENERGY>
50.815

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.829

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18272364227417034963
10756046 5 18269562804379553957
11578080 2 18123722341016337432
12400797 292 18198067069310199652
12553582 1 18060137673897267863
13009979 54 18128262194498862218
14115302 16 18202560687844589035
15375462 189 18127698330028649443
15442244 35 18339079276684711144
16752209 62 18059572439305620361
16945 1 18262245516079232592
1813 80 17898858942146026014
18186145 218 18189047758558582709
20559304 39 18412824677116846754
20645476 183 18411703226975815407
21197605 99 12719121863473546510
21634736 98 18340772627760352622
22112679 90 18267028254347620912
2255824 54 18335422421697021964
232386 152 17989196023736383298
23463225 33 18267866090492394242
23557571 272 17275389798077157952
23559900 14 17417817197555645588
23598291 2 18267597809802546178
474 4 18117001198244730492
5262128 65 17771657742786545540
6992083 37 18052547568736137480
7364860 26 18340199782434552408
74978 22 18409450310222485575
77492 1 18339651044163780313
84936 182 18196937896844421656
9981440 41 17831293174865932032

> <PUBCHEM_SHAPE_MULTIPOLES>
345.83
6.88
2.97
1.23
3.42
0.04
0.11
-2.28
1.46
-2.39
0.05
-0.11
0.15
-2.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
722.116

> <PUBCHEM_SHAPE_VOLUME>
195.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
