10104953
  -OEChem-09232115493D

 28 27  0     1  0  0  0  0  0999 V2000
   -0.3996    0.3515    0.0305 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435   -1.5062    1.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3535   -1.1186   -0.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6833    0.9492    1.6059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9184    1.2190   -0.6342 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564    1.5698    0.3877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8812   -1.7189   -0.4508 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066    1.0563   -0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478    0.7432    0.3084 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8605    0.2085   -1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6323   -0.7650   -0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9043   -0.8234    0.1719 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3107   -0.7024    0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5600    0.5370    0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890    0.9122   -1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8252    2.1182   -1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353    0.9550    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1377   -0.8444   -1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157    0.5354   -2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1914   -1.7649   -0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671   -0.4144   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6728   -1.2143    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5122    1.4222    1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7974    2.5554    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772   -2.6507   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0774   -1.4081   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539   -2.4363    1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0951    1.8373    1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  2  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10104953

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.46
10 0.23
11 0.23
12 0.33
13 0.66
14 0.66
2 -0.65
23 0.36
24 0.36
25 0.36
26 0.36
27 0.5
28 0.5
3 -0.57
4 -0.65
5 -0.57
6 -0.99
7 -0.99
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
1 7 cation
1 7 donor
3 2 3 13 anion
3 4 5 14 anion
4 1 8 10 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
009A307900000002

> <PUBCHEM_MMFF94_ENERGY>
15.5981

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.939

> <PUBCHEM_SHAPE_FINGERPRINT>
10799339 124 18113617850594332725
11615756 56 15626219108988200883
124424 183 18130783447649376853
12616999 72 15502665867000756282
12670546 56 18410568492146878965
12932764 1 18334586754010229277
13675066 3 17967818240827562741
14004511 7 18410577262554434853
14144814 61 18408885161272033159
14251717 144 17968371351026739678
14252887 29 17458340858170058104
17834072 33 18340771528760395428
17834072 8 18187642453775361269
18186145 218 18408042900857751342
19422 9 18411419543995361679
20112054 60 17703798020156299577
20279233 1 15140950794720435099
20281475 54 14562527366642724960
20339313 130 16153717530512237436
20645477 70 18260537905744096382
20871999 31 11386370374402682747
22485316 2 18408036325247048789
23048698 100 18413388739366655384
23532345 12 18342459244153174812
23557571 272 15841286929762310645
23559900 14 17345489106118622606
42 15 18334297560876872263
548570 60 16702303416878627473
573450 72 18272649052278254563
581208 293 17967529116751156518

> <PUBCHEM_SHAPE_MULTIPOLES>
258.52
9.39
1.55
1.1
0.86
0.2
0.05
0.01
1.53
-0.16
0.08
0.28
-0.16
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
480.212

> <PUBCHEM_SHAPE_VOLUME>
162.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$