5141860
  -OEChem-04262415103D

 46 49  0     1  0  0  0  0  0999 V2000
   -5.4202   -1.2446    0.8505 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480   -2.1470    0.8541 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9261   -0.5797    2.2837 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737   -0.6767    1.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4828    1.8716   -0.8397 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207   -3.1533    1.1993 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6155    4.2221    0.7090 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    1.3316    0.0788 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0283   -0.0147   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194    2.3616    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3374   -0.9676    0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8182   -2.2233    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975   -0.3110   -1.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937   -2.5347   -1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808    1.4798   -0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6774   -1.5628   -2.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221    2.9643    1.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738    2.6510   -0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780   -3.8051   -1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796    0.4923    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221    2.0330   -1.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6151    0.0898    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844   -4.3704    0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754   -4.7293   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0576    1.6306   -1.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7408    3.8910    1.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588    3.5917   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5040    0.6590   -0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0927   -0.9493    0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0215    1.2408    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767    2.5299   -1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9654    0.4114   -2.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019   -1.7727   -3.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0537    2.7448    2.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    2.2029   -1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184   -2.9402    2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263   -4.0815   -2.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6329    0.0106    0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3955    2.7928   -2.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7937   -5.0253    1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1517   -5.7140   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9704   -1.4832    2.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7496    2.0737   -2.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842    4.4083    2.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1684    3.8751   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5478    0.3586   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4 11  1  0  0  0  0
  4 42  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  2  0  0  0  0
  6 36  1  0  0  0  0
  7 26  2  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  2  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 33  1  0  0  0  0
 17 26  1  0  0  0  0
 17 34  1  0  0  0  0
 18 27  2  0  0  0  0
 18 35  1  0  0  0  0
 19 24  2  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 25  1  0  0  0  0
 21 39  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 28  2  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  CHG  1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
5141860

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.34
10 -0.14
11 0.08
12 0.36
13 -0.15
15 0.1
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.34
20 -0.15
21 -0.15
22 -0.14
23 0.21
24 -0.15
25 -0.15
26 0.16
27 0.16
28 -0.15
29 1.16
3 -0.34
31 0.4
32 0.15
33 0.15
34 0.15
35 0.15
36 0.46
37 0.15
38 0.15
39 0.15
4 -0.53
40 0.15
41 0.15
42 0.45
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.87
6 -0.18
7 -0.62
8 0.66
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 4 donor
1 5 cation
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
6 15 20 21 22 25 28 rings
6 6 12 14 19 23 24 rings
6 7 10 17 18 26 27 rings
6 9 11 12 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
3

> <PUBCHEM_CONFORMER_ID>
004E756400000001

> <PUBCHEM_MMFF94_ENERGY>
93.5105

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.781

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17403153289959169168
10764073 3 17461124765729494392
10815517 723 17188137228089760815
11421498 54 17345492512033262025
11488393 25 18408891719929713408
11578080 2 17895474722200835453
11991303 11 17831870414502536124
12160290 23 17121395742918050044
12363563 72 17911228426024246727
12549972 3 18115032901080582769
12553582 1 17834121840189634535
12788726 201 17112120842430250435
13533116 47 18413109447172477169
13540713 4 18113614565693470165
13681431 1 18198334057705196740
14363568 33 18339660969928822227
14863182 85 17973461067782192485
14866123 147 17834944644892416352
14955137 171 18341316822288165152
20028762 73 17691975173391751223
20600515 1 17685755948893214568
20775438 99 18119780687053212423
21120745 212 17694799423868765380
21133410 32 16447899498728908514
21304303 282 10957450986917206592
21796203 349 18125469456265762603
22182313 1 18040434408906464685
22956985 138 18260822700952144554
23559900 14 18113334181163731941
238918 7 17834976525775719730
24893989 43 14429178841766580377
255183 313 17833536169928276720
3383291 50 18342745161297304612
4461854 278 17471037120758084819
469060 322 17686319264187596237
59755656 520 17912086358816954384
613672 6 17980189786713027255
621550 34 18337393863410480093
6442390 28 18051416463376618908
6669772 16 18270403927292290164
6679774 75 18189312702902744474
6691757 9 17766533014243744856
6786 2 18053390074206167466
81228 2 17119728384974109860
9709674 26 18262507097120836781

> <PUBCHEM_SHAPE_MULTIPOLES>
554.17
8.06
6.51
1.91
11.05
3.24
-0.09
-5.46
-0.01
-10.47
-1.66
0.43
-0.16
2.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
1234.314

> <PUBCHEM_SHAPE_VOLUME>
294.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$