46505409
  -OEChem-05042401203D

 74 77  0     1  0  0  0  0  0999 V2000
    1.1733    1.1975    2.1112 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    0.4866   -2.6842 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413   -2.8015    0.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9537    2.9842   -0.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1262    4.4356    1.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7513   -4.8160    1.2569 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8019    0.7322    0.4081 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1521    0.2662   -0.2695 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6884    0.7395    0.2456 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0380    1.0374   -0.4213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533   -2.3868   -1.3133 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4688    1.0728   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5783    1.9451    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5130   -0.1167   -0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4968   -0.0652    0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517   -0.0724   -1.6186 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9767    1.5887    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9119   -0.4730   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508    0.5045   -1.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100    0.8692    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220   -1.5674   -1.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0207    0.3978    0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2191    1.6635   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8695   -2.3281   -0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068    2.6885    0.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595    1.2489   -0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5349    3.2988    1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5877    1.8592   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754    2.8843    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5459   -3.0044   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8151   -2.9676   -1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538   -3.6502    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9555    3.5211    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8923   -3.5762   -0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309   -4.2588    1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002   -4.2217    0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2659    3.5302    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2238    2.8124   -0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4840   -5.4581    2.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4825    1.3393   -1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0901    1.9604    0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8144   -0.9933   -0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4678   -0.2709    1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    2.5393    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6624    2.5745   -0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5999    0.3835   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721   -1.0548   -0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    0.4640   -2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5344    2.5202    1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8941    1.0904    2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8259   -1.1040    0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4218   -1.0657   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486   -1.7594   -2.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288   -1.9985   -1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6119    1.3046    0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5647   -0.1980   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9828   -0.1691    1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442    3.1287    1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3526    0.4223   -1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848   -1.9441   -2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779    4.1115    1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514    1.4961   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9786   -2.4667   -2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022   -3.7194    1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8787   -3.5438   -1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2127   -4.7427    2.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5828    3.3945    1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2489    4.5993   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2387    3.2055   -0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2359    1.7388   -0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9076    2.9239   -1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1440   -4.7428    3.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4308   -5.8758    2.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7899   -6.2969    2.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 19  2  0  0  0  0
  3 24  2  0  0  0  0
  4 33  1  0  0  0  0
  4 37  1  0  0  0  0
  5 33  2  0  0  0  0
  6 36  1  0  0  0  0
  6 39  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 30  1  0  0  0  0
 11 60  1  0  0  0  0
 12 15  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 18  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 21 24  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 58  1  0  0  0  0
 26 28  2  0  0  0  0
 26 59  1  0  0  0  0
 27 29  2  0  0  0  0
 27 61  1  0  0  0  0
 28 29  1  0  0  0  0
 28 62  1  0  0  0  0
 29 33  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 31 63  1  0  0  0  0
 32 35  2  0  0  0  0
 32 64  1  0  0  0  0
 34 36  2  0  0  0  0
 34 65  1  0  0  0  0
 35 36  1  0  0  0  0
 35 66  1  0  0  0  0
 37 38  1  0  0  0  0
 37 67  1  0  0  0  0
 37 68  1  0  0  0  0
 38 69  1  0  0  0  0
 38 70  1  0  0  0  0
 38 71  1  0  0  0  0
 39 72  1  0  0  0  0
 39 73  1  0  0  0  0
 39 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46505409

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.38
10 -0.24
11 -0.55
12 0.27
13 0.27
14 0.27
15 0.3
16 0.36
17 0.27
18 0.27
19 0.57
2 -0.57
20 0.5
21 0.06
22 0.27
23 0.12
24 0.57
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.09
3 -0.57
30 0.12
31 -0.15
32 -0.15
33 0.63
34 -0.15
35 -0.15
36 0.08
37 0.28
39 0.28
4 -0.43
5 -0.57
58 0.15
59 0.15
6 -0.36
60 0.37
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
7 -0.81
8 -0.66
9 -0.81

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 11 donor
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 9 cation
5 8 10 16 19 20 rings
6 23 25 26 27 28 29 rings
6 30 31 32 34 35 36 rings
6 7 9 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
4

> <PUBCHEM_CONFORMER_ID>
02C59DC100000003

> <PUBCHEM_MMFF94_ENERGY>
126.7941

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.901

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 17551240566706622113
12522641 33 18338793391684448905
12788726 201 18049174551046693284
12977781 61 17987822729967262742
13540713 4 18058747835797844470
13540713 5 17823432667729013956
15064986 266 18341610461055408580
15276724 80 17913206748770938136
15347590 135 18058182648367188553
15351339 4 18267281194585107455
15439362 3 18126567808689549316
15927050 60 18342173306838007615
16993438 75 18343021116397235455
18365409 1 18410857664068936005
19611394 137 18343023341085138145
21057603 238 18127721295704475118
21639891 77 18202002183330558728
244849 19 17773900656898153134
25223398 141 18341895255250697568
3552219 110 17898574439290757308
4058900 60 18054792780170750128
4073 2 18341892992440683950
513202 73 18198621236609109530
59520757 100 18334583442907032855
6009941 240 18343016693124161508
9896288 288 18410011065601158282

> <PUBCHEM_SHAPE_MULTIPOLES>
752.2
21.28
7.27
1.75
43.67
7.37
0
-16.49
-5.36
-21.3
-3.8
-0.84
0.98
2.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
1578.941

> <PUBCHEM_SHAPE_VOLUME>
428.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$