19816756
  -OEChem-09042101513D

 43 44  0     1  0  0  0  0  0999 V2000
   -1.3322    1.3032    1.8822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336   -1.8689   -0.7407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498   -3.1406    0.3441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052    0.4032   -0.2217 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640    0.5895   -1.5995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365    3.7042    0.2249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4511   -0.7473    0.2352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8848   -0.7143   -0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4252    2.4538   -0.0474 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0212    2.5292    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332    1.5279   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    1.3465    0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964    0.2029    0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9107   -0.9529   -1.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6432    0.5707    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0970   -0.3638   -0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654    1.7361   -1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883   -2.0378   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535   -0.5710    1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5786   -1.6710   -0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -1.8801    1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1254   -2.4196    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188   -0.6965    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4343   -1.5485    0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4283    2.2961   -1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614    2.4075    1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340    3.5273    0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5018    0.4799   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9436   -0.9869   -2.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3951   -0.1555   -2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421   -1.9059   -2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6315    0.7477    1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6898    0.4962   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2092    1.4454   -0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523    2.5955   -1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9858    0.4606   -2.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527    4.4785   -0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650    3.6668   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584   -0.1675    2.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2778   -2.0920   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888   -2.4815    2.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4798   -3.4387    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0610   -2.7172   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 18  1  0  0  0  0
  2 43  1  0  0  0  0
  3 18  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 36  1  0  0  0  0
  6  9  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 23  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 13 16  1  0  0  0  0
 13 19  2  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  2  0  0  0  0
 17 35  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19816756

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 0.18
11 -0.18
12 0.57
16 -0.15
17 -0.3
18 0.66
19 -0.15
2 -0.65
20 -0.15
21 -0.15
22 -0.15
28 0.37
3 -0.57
35 0.15
36 0.27
37 0.36
38 0.36
39 0.15
4 -0.73
40 0.15
41 0.15
42 0.15
43 0.5
5 0.03
6 -0.99
7 0.36
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
3 2 3 18 anion
3 8 14 15 hydrophobe
5 5 11 13 16 17 rings
6 13 16 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
012E613400000001

> <PUBCHEM_MMFF94_ENERGY>
33.117

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.048

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18059850684604321559
104564 63 18268147552472965461
11578080 2 18044351886953095740
12553582 1 18411987970010817585
12788726 201 18201451224678141257
13140716 1 18336539503619917906
14178342 30 17908691071036070569
16728300 4 14002393954628491867
16752209 62 18268986501673411369
192875 21 18264476313191889767
20626108 58 17916849340182267375
21315764 21 17605529120947142975
21634736 98 18334870406962594294
23557571 272 18129941179262170392
23559900 14 18201437008441490056
238 59 17895201055537283178
3052486 1 17905335030872624062
3286 77 15195575601603186246
338550 245 18050012091044581141
34934 24 18269553999817922612
90525 40 17904776483218307544

> <PUBCHEM_SHAPE_MULTIPOLES>
420.2
7.23
3.54
1.38
4.04
1
0.07
-2.85
2.16
-0.21
-0.47
-0.25
-0.04
-1.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
881.953

> <PUBCHEM_SHAPE_VOLUME>
237.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$