3135022
  -OEChem-04262405353D

 51 53  0     0  0  0  0  0  0999 V2000
    4.7912   -1.2008    0.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290    2.4204   -2.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0760   -0.6085    0.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970    0.1049   -1.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    2.7187   -0.0607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579   -0.1782   -0.4400 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606    3.6989    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851    3.7309   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142    2.3920    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7878    2.2266   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388    1.3500    1.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9887    2.1410   -1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9622    1.1259   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    1.0192   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    0.1429    1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1104   -0.0227    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791    1.5732   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966   -0.6095   -0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208    0.7374    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328   -2.0603   -0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4667    1.1286    0.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000   -2.7083   -1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174   -2.7742    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478   -4.0700   -1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695   -4.1358    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1300   -0.0529    1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4632   -4.7837   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2422   -1.0819    0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3539   -2.2239    1.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478    4.5226    0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045    3.8852    1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782    4.6999   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360    3.6075   -1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797    2.4846    0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0884    3.0303   -0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5062    1.4663    2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208    0.8958   -0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -0.6247    2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2445   -0.8501   -0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4039    2.6335   -0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8571    2.1367    0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412   -2.1698   -2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4255   -2.3040    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742   -4.5745   -1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964   -4.6904    1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1300   -0.1432    1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578   -5.8434   -0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2848   -2.1502    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4698   -1.9212    2.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324   -2.5473    1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0052   -3.0900    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 29  1  0  0  0  0
  2 12  2  0  0  0  0
  3 19  1  0  0  0  0
  3 28  1  0  0  0  0
  4 18  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 34  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 11 15  2  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  2  3  0  0  0
 14 16  2  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 26  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 27  2  0  0  0  0
 24 44  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3135022

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.36
10 -0.15
11 -0.15
12 0.62
13 0.12
14 -0.15
15 -0.15
16 0.08
17 -0.11
18 0.54
19 0.09
2 -0.57
20 0.09
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.01
29 0.28
3 -0.28
34 0.37
35 0.15
36 0.15
37 0.15
38 0.15
39 0.37
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.73
6 -0.54
7 0.14
8 0.3
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
5 3 19 21 26 28 rings
6 20 22 23 24 25 27 rings
6 9 10 11 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
002FD62E00000001

> <PUBCHEM_MMFF94_ENERGY>
80.3654

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.674

> <PUBCHEM_SHAPE_FINGERPRINT>
11513181 2 17913778476846417190
11578080 2 17485918942083417728
11756154 5 18263352604610035746
12422481 6 18410011018524744835
12633257 1 18341323479033663048
12788726 201 16390441610989657541
13140716 1 18412261774413431383
13402501 40 18338238167569792434
13692114 37 18124606533744936351
14114211 80 18270981114666340014
150020 26 18123447407395482082
15775530 1 17900531277819750277
15927050 60 17907022020922514284
16110190 28 18338223990531764008
16728300 4 17679840645292777034
17818456 19 17691127458458661143
19591789 44 18409722950424938660
19930381 70 18267021661261598098
20028762 73 18200871893998820287
20101258 96 17405443108570254351
20739085 24 18335709346792734549
23559900 14 17902235516368331559
392239 28 18341056224878370563
42626532 9 16899905185623192051
465052 167 18187089476815570585
57527358 35 15122070007219034960
653340 110 17261585695889380960

> <PUBCHEM_SHAPE_MULTIPOLES>
563.37
10.05
5.88
1.41
9.74
4.8
-0.19
-2.54
5.42
-3.24
-1.08
-0.19
0.06
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
1211.291

> <PUBCHEM_SHAPE_VOLUME>
308.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$