50989220
  -OEChem-06192423243D

 33 34  0     1  0  0  0  0  0999 V2000
   -2.6516   -2.7029   -0.2513 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094   -0.2479   -2.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682   -1.9841    0.7354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998    0.5116    0.0116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6513    1.5295   -0.1239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8023    2.3850    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622    1.4118    2.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876    0.5293    1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478    0.9612   -0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313   -0.2595   -1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691   -0.2654    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7127    1.6658   -0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3096   -1.1573   -0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550   -0.7876    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988    1.1438   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3200   -0.0831   -0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334   -2.6503    1.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825    2.1218   -1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238    2.8642    1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5441    3.1737    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8847    1.9155    2.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522    0.8152    2.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735   -0.4800    1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853    0.9754    1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2991   -0.7820    0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749    2.6232   -1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952   -0.7652   -0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8732   -1.3100   -1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7503    1.6926   -1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235   -0.4846   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101   -2.0690    2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976   -2.9236    0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573   -3.5850    1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50989220

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.29
10 0.57
11 -0.15
12 -0.15
13 0.35
14 0.08
15 -0.15
16 -0.15
17 0.28
2 -0.57
25 0.15
26 0.15
29 0.15
3 -0.36
30 0.15
4 -0.66
5 0.44
8 0.3
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
030A08A400000001

> <PUBCHEM_MMFF94_ENERGY>
50.8846

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17037566799110998155
11578080 2 18125974170694482880
121448 382 18263931114960424684
12403259 327 13182201646354674975
12633257 1 13542477491503686287
12716301 132 16701748141883947481
12788726 201 18130793322137958297
13032168 30 18268156520765580442
13538477 17 18272662215989188841
14251745 187 17181930480724478739
14787075 74 17551507069437446300
14817 1 15373087248508254033
15001771 113 18412823611891091177
15279307 12 18266476342154253618
15375462 189 18340495585517134043
16752209 62 17846494799524897557
16945 1 18259988205743586580
17093844 170 16461914256378404275
18522851 268 17604411003225797479
20361792 2 17631443630724362757
21160774 45 17464000190283235402
21330990 113 14951837375871427073
21634736 98 18408608080443077014
22112679 90 18059866068496823481
22445834 79 18265067846363578296
22713034 7 18187933824304077962
22802520 49 16515964761576522221
23419403 2 16035959762057527088
23598291 2 18195259823188238076
23598294 1 17632308868749551577
23728640 28 15808303410068414050
25610 171 16486684766950024369
2748010 2 15671271993326540246
5845 1 16343119433788944973
6992083 37 17833829370180866954
77492 1 18342468014555858540
81228 2 17489306330960072681

> <PUBCHEM_SHAPE_MULTIPOLES>
335
5.12
2.77
1.72
0.62
1.24
-0.24
2.13
1.31
-0.28
-1.16
-0.6
-0.21
-1.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
690.651

> <PUBCHEM_SHAPE_VOLUME>
194.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
