51626007
  -OEChem-05042419083D

 72 76  0     1  0  0  0  0  0999 V2000
   -2.9414    2.7375    1.5926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8278    4.5477   -0.5138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6058   -1.5681    2.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052   -0.0975    0.5818 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701    0.1228   -0.5868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5051   -2.3182   -1.6708 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0645   -0.7775   -3.0866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266   -2.8516   -2.8803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767   -1.9048   -3.7423 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8385    0.1862    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2659    0.8742    1.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6896   -1.0779    0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7777    0.6664    1.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0508   -0.5930    1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0524   -0.8214   -0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    1.1415    0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5493   -1.1168   -0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220    0.8464    0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367   -0.1596   -0.6300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5125    1.1024   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233   -1.0552   -1.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    1.3501    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4550    2.0112   -1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738   -3.0656   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1282    2.5067    0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339    3.1678   -1.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0706    3.4155   -0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0617   -2.6668    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486   -2.2345    1.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2659   -2.7298   -0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2714    2.2279    1.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2396   -1.8655    2.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571   -2.3611    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102    5.4244   -1.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4439   -1.9289    1.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5196   -1.1350    3.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1336    0.8134   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8109    0.3948    2.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    1.9403    1.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7764   -1.5502   -0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2909   -1.8218    1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    0.5661    2.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2924    1.5234    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6985   -0.3452    0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5597   -1.3637    1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3449   -0.2502   -1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5665   -1.7878   -0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898    1.8436   -0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8164    1.6443    1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3751   -1.6293   -1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.8156    0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339    0.2738    1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113    1.8143    0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0997   -0.7136    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3927    0.6571    1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2005    1.8450   -2.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8230   -4.1298   -0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887   -2.9553    0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1358    3.8296   -2.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174   -2.1810    2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2973   -3.0720   -1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8426    2.7732    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2660    1.1598    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7510    2.3720    2.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1571   -1.5384    3.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3923   -2.4137   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980    5.8339   -1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0476    4.9451   -2.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3807    6.2708   -1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9186   -0.2246    3.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5347   -0.8831    3.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1643   -1.9371    4.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 31  1  0  0  0  0
  2 27  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 55  1  0  0  0  0
 23 26  2  0  0  0  0
 23 56  1  0  0  0  0
 24 28  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 59  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 60  1  0  0  0  0
 30 33  2  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 32 35  2  0  0  0  0
 32 65  1  0  0  0  0
 33 35  1  0  0  0  0
 33 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51626007

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.36
10 0.27
15 0.27
16 0.27
17 0.27
18 0.27
19 0.59
2 -0.36
20 -0.14
21 0.01
22 -0.15
23 -0.15
24 0.4
25 0.08
26 -0.15
27 0.08
28 -0.14
29 -0.15
3 -0.36
30 -0.15
31 0.28
32 -0.15
33 -0.15
34 0.28
35 0.08
36 0.28
4 -0.81
5 -0.81
55 0.15
56 0.15
59 0.15
6 0.31
60 0.15
61 0.15
65 0.15
66 0.15
7 -0.34
8 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 cation
3 6 7 21 cation
5 10 11 12 13 14 rings
5 6 7 8 9 21 rings
6 20 22 23 25 26 27 rings
6 28 29 30 32 33 35 rings
6 4 5 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0313C01700000001

> <PUBCHEM_MMFF94_ENERGY>
110.2332

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.832

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18194695971002060645
10010297 198 17834397104522926976
10674148 151 13623796272325314327
10930396 42 18196346312501651058
10985338 1 16966289347401523085
11456790 92 17749966565579517515
12422481 6 18200893832269508187
12788726 201 18115319976372354686
12838863 1 18339922732007899419
13004483 165 18261961871975349377
14068700 675 17386012818198639953
14114207 22 15619998308991209931
15276724 80 18339922748628430496
15320295 40 18339641261304972835
15324884 4 17541689130923909685
15338160 23 18408884036455137052
15439362 3 17689424997889026064
16114785 44 18200295680774867294
17980427 23 17773046465112331015
19309040 13 15193624961092154707
21033648 29 16915685745724143823
244849 19 17058395616342262828
255183 313 17846499257115459839
3052486 1 17974044754038393455
3552219 110 17241059802716112556
376196 1 17766826235322617364
4058900 60 17836638626838620544
469060 322 16298099870207956942
484985 159 17749374975760941858
497634 4 17385717011617812526
5080951 261 18336528461411623384
508180 173 17827886789665495799
5104073 3 18268689698897366986
513202 73 18408601474635357970
5171179 24 17842294578817973647
54728670 133 18334288735131081357
563151 40 12541509529375565759
58260988 114 17530963558134705170
5951187 136 14110823642473996875
6009941 240 17168411728027028911
6677587 24 13251457461405417659
9896288 288 18188769444551162688

> <PUBCHEM_SHAPE_MULTIPOLES>
693.37
14.68
5.22
2.94
34.25
6.71
-1.07
-3.81
14.95
-9.86
-1.9
-2.32
-1.53
2.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1480.138

> <PUBCHEM_SHAPE_VOLUME>
387

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$