2999254
  -OEChem-05052418503D

 62 65  0     1  0  0  0  0  0999 V2000
   -5.0152   -2.3658   -0.5760 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520   -2.3417    1.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8410    0.6135    0.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    2.6286    0.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579   -0.9214    0.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3933   -2.1064   -0.9376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2813   -3.5040   -1.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8313    0.7111    0.5465 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1733    0.6049   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5515   -1.3302    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    0.6652   -0.2407 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3560   -0.9171   -1.6844 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2897   -0.4821    1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4241    1.5052   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0944   -0.0706   -1.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7903   -0.4197    0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4649   -1.9935   -0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958   -0.0074   -1.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381    1.4221    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128    1.2669    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9276   -0.2154    0.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5355    0.2536    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0539   -0.8879   -0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7689   -1.3500    1.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8793   -2.3478    1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968    2.0878    0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1604    2.6924   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5142    2.6967   -1.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5781    4.1132    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5761    1.3099   -0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2950   -1.3927   -2.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096   -1.1395    1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209   -0.0304    2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3594    2.2989   -0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4968    2.0091    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086   -0.7142   -1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910    0.6874   -2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7019   -1.0160    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834    0.0397    1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3454   -2.6262   -0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6013   -2.6699   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5394    0.7564   -2.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5014   -0.5959   -1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7067   -1.9059    2.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022    1.7163    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5668    2.0259   -0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8717    0.2858    0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1153   -1.2004   -1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5958   -0.2591   -1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8462   -0.9826    2.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109   -1.8715    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6553   -3.3522    1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8365   -2.0070    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119    2.7222    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6665    2.0706    1.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0817    2.1043   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1969    3.1298   -2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971    3.2963   -1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2595    1.6922   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2795    4.5266   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0717    4.1180    1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7116    4.7810    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 23  1  0  0  0  0
  1 25  1  0  0  0  0
  2 10  1  0  0  0  0
  2 44  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  2  0  0  0  0
  5 22  2  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 27  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2999254

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 1.09
10 0.28
19 0.66
2 -0.68
20 0.34
21 0.3
22 0.57
23 0.11
25 0.11
26 0.3
3 -0.43
4 -0.57
44 0.4
5 -0.57
6 -0.65
7 -0.65
8 -0.66
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 2 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 27 28 29 hydrophobe
5 1 21 23 24 25 rings
6 10 11 12 16 17 18 rings
6 9 10 11 13 14 16 rings
6 9 10 12 13 15 17 rings
6 9 11 12 14 15 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
1

> <PUBCHEM_CONFORMER_ID>
002DC3D600000001

> <PUBCHEM_MMFF94_ENERGY>
71.9599

> <PUBCHEM_FEATURE_SELFOVERLAP>
73.459

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12175628412412738887
10595046 47 18334859441578933944
11405975 8 18409450245619148048
11545043 162 18130786746073620856
11796584 16 18269838623364220928
11809386 21 18335135384811626683
11991303 11 18115869608244588797
12107183 9 17901662674835916664
12616971 3 16950572025971280696
13073987 5 18335137592266613248
13583140 156 17060326418674057025
13690498 29 18410584993411282445
14118638 360 18334579061876685292
14347332 77 18411133662951716111
15001296 14 18270113668258502850
15131766 46 15216161823010156077
15183329 4 18410573951145413581
15250474 111 18261105257907361426
15361156 5 18264505021238333085
16990350 14 16828974591067213529
17844677 252 18410859884082075024
17857418 61 18340486763385522907
18927931 339 18411145766328026255
19377110 9 12247385817979408445
19958102 18 17967802860929614079
20028762 73 17917713560248395790
21033648 29 16630239208691174040
21703447 108 18269264841113480601
22393880 68 18410576162942690808
23081809 10 17894353263743356408
23522609 53 18053419679158114385
23559900 14 18116429439603152289
25222932 49 18413105091790906694
255183 313 18198644172420662601
32027 91 17699579039338013246
3610482 184 17896623728999886821
4073 2 18114471123410354488
439807 62 18261109703535979771
44062 13 18410858720425350233
497634 4 18040714771112106077
508706 21 18336560355907744103
5104073 3 18413389817577806584
59755656 520 18264203618178436749
6698420 124 17842570548247887137
7237137 82 18334857212633351925

> <PUBCHEM_SHAPE_MULTIPOLES>
560.46
16.83
3.77
1.44
3.32
1.25
-0.19
-5.86
-1.66
-7.63
-0.19
0.5
-0.54
-0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
1177.279

> <PUBCHEM_SHAPE_VOLUME>
321.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$