8514634
  -OEChem-06192423193D

 48 50  0     1  0  0  0  0  0999 V2000
    3.9990    0.0798    0.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038   -1.1289   -0.6750 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0966   -1.9091    0.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471   -2.5404   -0.6442 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.2736   -2.0736    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685   -1.3336    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585    0.1192    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781    0.7810    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5398   -3.2079   -0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    2.1589   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856    2.9045   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3891    0.8884    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449   -1.9745    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026   -3.4488   -1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5486   -2.2629    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531    2.2705   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396   -1.2902    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1863    2.8262   -0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201    4.3804   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5975   -0.1733   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2963   -0.3477    0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7963    0.9602   -1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2064    0.6245    1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7063    1.9325   -0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4114    1.7646    0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056   -1.4293    1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350   -2.9309    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439   -4.1134    0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9215   -3.5073   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971    0.4491    0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949   -3.0451    0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2744   -1.9974    1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4999   -2.8117    0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2463   -3.8950   -2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0133   -4.2731   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5844   -2.9228   -1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741    2.8363   -0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4331    3.3839    0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022    2.1224   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852    3.5140   -1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267    4.8291   -0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    4.8716    0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0696    4.6067   -1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1962   -1.2083    1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2482    1.0951   -1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7574    0.4943    2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8656    2.8205   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1202    2.5216    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 12 30  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8514634

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.23
10 -0.14
11 -0.14
12 -0.15
13 -0.14
14 0.27
15 0.28
16 -0.15
17 0.71
18 0.14
19 0.14
2 -0.36
20 0.08
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.57
30 0.15
31 0.15
37 0.15
4 -0.81
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 0.41
6 -0.17
7 0.03
8 0.08
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 cation
6 1 6 7 8 13 17 rings
6 20 21 22 23 24 25 rings
6 7 8 10 11 12 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0081EC4A00000013

> <PUBCHEM_MMFF94_ENERGY>
90.6384

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.473

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18116152354663169488
1100329 8 18409444782815899130
11513181 2 18130228288803938118
12422481 6 18192403429861634152
12633257 1 18409724033004877111
12788726 201 18044372713370560850
12925494 130 18265052424044009905
12978246 48 18410856581626751625
13140716 1 18410293635567312331
13402501 40 18189331261118761037
13583140 156 17894907391918750931
14117953 113 18196651791670672989
14178342 30 17836907264183710464
14790565 3 17831021591631783940
15042514 8 17832132828672992706
15081414 286 18197785388375473383
151778 21 18410582811900523361
15475509 8 17985568683821987838
1601671 61 18340204094508117714
16087824 20 18193275187220189348
16760501 71 18410864248501739787
20739085 24 18410018701941967776
21033648 29 16878208810914157679
21860390 5 18200593584127871591
23559900 14 18271803545338059176
238 59 17613105829914957879
335352 9 18410571752217175294
338550 245 18261114123083701084
474 4 18270397188414814051
5048184 11 18339644567923160673
5081480 168 17342402691317798263
5895379 119 18125988602158111114

> <PUBCHEM_SHAPE_MULTIPOLES>
491.9
10.53
4.89
0.96
8.44
0.95
0.03
4.13
-1.85
-3.06
1.19
0.73
-0.24
-0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
1055.009

> <PUBCHEM_SHAPE_VOLUME>
273.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
