6992567
  -OEChem-06042102473D

 35 34  0     1  0  0  0  0  0999 V2000
    0.1707    1.8281    1.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -2.1991   -0.5834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683   -2.0768    0.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306   -2.1828    0.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8730   -1.4578   -0.9019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743    0.2855   -0.1985 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6733    2.7753   -0.8906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410    0.9262   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7657   -0.0443    0.3600 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6707    1.3847   -0.4331 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9344    1.1222    0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925    1.2012    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1791    0.7644    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0450    0.8265   -1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0882   -1.5208    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853   -0.2786    1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010   -1.3539   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4947    1.9487    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794    0.0837    1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6645    0.7362   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2079   -0.1726   -1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003    1.8462    1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215    1.2778   -0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8539    1.5873    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0416    0.7820    1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6852   -0.1667    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030   -0.1663   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7846    1.5606   -2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148    1.0258   -2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8930   -0.3979    1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408   -0.4412    1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    2.9466   -1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448    3.4040   -0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029   -3.1475   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470   -2.8670   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  1  0  0  0  0
  2 34  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  1  0  0  0  0
  4 35  1  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 16  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6992567

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.33
12 0.57
15 0.66
16 0.06
17 0.66
2 -0.65
21 0.37
3 -0.57
32 0.36
33 0.36
34 0.5
35 0.5
4 -0.65
5 -0.57
6 -0.73
7 -0.99
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
3 2 3 15 anion
3 4 5 17 anion
3 8 13 14 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
006AB2B700000001

> <PUBCHEM_MMFF94_ENERGY>
21.0715

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.942

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18120941869171664595
10922523 26 18333725840531894533
12382932 28 18343857831792278802
12553582 1 18265613178587913610
12932764 1 17458056071356830881
13296908 3 18413108376823495042
13571099 22 18413387622659424928
14178342 30 18267853046708014512
14251705 54 18339084920409317018
15279308 100 18188479173444558181
15375358 24 18340751681531865320
16945 1 18261948544617918193
17834074 16 18336266829405249139
17990270 104 18335983168300688866
18186145 218 18333727996557829097
20645477 70 18409162250955285285
21069387 34 17703495641136013829
21501502 16 18337110193425522935
21524375 3 17175743494678351356
22802520 49 18188482583822930725
23559900 14 18272365408770704496
2748010 2 18411976992275083326
57005193 9 18339908334580710154
58051976 100 18262242230513543213
58051976 378 17976822309066891516
7364860 26 18339081600668687288
74978 22 18408604772843147941
9709674 26 18263364857381474003

> <PUBCHEM_SHAPE_MULTIPOLES>
310.54
6.88
2.61
1.11
0.81
0.39
-0.14
1.13
-0.23
-0.74
-0.27
0.25
-0.31
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
602.215

> <PUBCHEM_SHAPE_VOLUME>
187.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
