4073694
  -OEChem-05062413343D

 34 35  0     1  0  0  0  0  0999 V2000
    4.5589   -1.2292    0.4291 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5331    0.4084    0.2328 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5635    3.1887   -0.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642   -0.7465   -0.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702    1.9873    1.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1131   -1.8788    0.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961   -2.7309    0.6441 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8001   -0.4416    1.7136 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4975   -0.8653   -0.7176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080    0.4881    0.2139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0765    0.0549    0.7670 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    2.2426   -1.1803 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4173    0.8156   -0.8286 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6102    1.2765    0.2311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4809    2.1899   -0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550    0.6243   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7959   -0.7278   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9841    0.9239    0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8430   -1.5569   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1156   -1.1639    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8045   -2.8593   -1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3147    2.5241   -2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2022    0.1469   -1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5706    1.8666    1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461    3.1641   -0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554    1.7443   -1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0591    1.2009    0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5467    0.9372   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230    4.0648   -0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8725   -1.0015   -0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9324    0.3499    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0262   -3.6878   -0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8226   -3.0496   -1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5434   -2.8653   -2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 16  1  0  0  0  0
  5 18  2  0  0  0  0
  6 20  2  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  CHG  2   7  -1   8  -1
M  END
> <PUBCHEM_COMPOUND_CID>
4073694

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 1.37
10 -0.47
11 -0.49
12 0.28
13 0.28
14 0.58
16 0.28
17 -0.04
18 0.69
19 -0.12
2 -0.56
20 0.62
21 0.14
29 0.4
3 -0.68
30 0.15
31 0.37
4 -0.55
5 -0.57
6 -0.57
7 -1.03
8 -1.03
9 -1.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 7 8 9 anion
5 2 12 13 14 15 rings
6 10 11 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
003E28DE00000001

> <PUBCHEM_MMFF94_ENERGY>
51.822

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.944

> <PUBCHEM_SHAPE_FINGERPRINT>
11045977 3 17489300867777067808
11265709 11 18408886248020169404
11552529 35 18059845160933506706
11578080 2 18266156474766590581
12553582 1 18333730204598494966
12633257 1 16271644598009224683
12892183 10 17846211134014541704
13009979 54 18341907323923981689
13167823 11 18412268345861028686
13533116 47 18267305515950825625
13544653 18 17967535640869893124
13583140 156 16486686974905917256
13828863 39 16770955987189195192
14178342 30 18129955476638605797
1420 369 18408039611176890938
14251757 17 13767930139351013246
14251764 38 10877787894957507379
15099037 8 18340206409458235677
15442244 35 18411707616231873093
15537594 2 18189066308765284402
15842332 3 18267045996757917357
17492 89 18193842767491195135
17780758 139 18129654185073279346
17977361 122 18412824703040073031
1813 80 18040152911974999668
18222031 100 18408602565546202548
19141452 34 18340487755385499849
19784866 240 18333735740758501231
20281475 54 18336828602738019884
20291156 8 18335136475554029934
204376 136 12319735873309504100
20645477 70 17750230481474224788
21673915 165 18412540986196039330
2255824 54 18117287071309994588
22950370 63 18336553720588895102
235170 7 14490479651515095674
23557571 272 16844752896420494081
23559900 14 18202279251116941657
25147074 1 18266478627145966029
314194 84 18260278455480713138
351380 3 18333452036746829562
4409770 3 17899689059933479469
5104073 3 18199763599373349155
559249 180 18336826399288012611
56633871 153 18194970642914039699
7064713 232 18059017176726675435
76465 3 18260825990785881320
7970288 3 18259981561487904098
9981440 41 17328020382920040353

> <PUBCHEM_SHAPE_MULTIPOLES>
379.1
10.48
3.12
1.19
6.73
0.19
0.12
-8.39
2.54
0.01
-0.65
0.09
0.12
-1.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
777.567

> <PUBCHEM_SHAPE_VOLUME>
219.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$