56523218
  -OEChem-04252410263D

 58 61  0     0  0  0  0  0  0999 V2000
    0.1998   -0.5231    1.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1288    1.2346    1.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2195    1.0470    2.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093    1.0581   -0.5938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6507    1.1719    0.0461 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1608    0.5514    1.2406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780    1.4278   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253    0.2242   -1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4079    2.0282    0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053    0.5913   -1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973    2.3494    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    1.7475   -1.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333    0.0943    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7285    0.7227    0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959    3.0285   -0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835   -0.1855    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4533   -0.4693    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9577    3.7635   -1.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -1.1432   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277   -1.4129   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0508   -1.7358    0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5458   -0.3348   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1442   -0.6711    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315    0.3832    1.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7408   -2.8681    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2359   -1.4669   -0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9040   -2.4037   -1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5187   -0.9177    0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8333   -2.7336   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2767   -2.6493   -1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0810   -1.9086   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700    2.1990   -1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167   -0.6154   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901   -0.1375   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524    2.9405    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687    1.3434    1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7869   -0.2920   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3784    1.3439   -2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713    3.1406   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2642    2.7152    1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    1.9672   -2.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2801    1.0905   -1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630    3.7004   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023    2.8249    0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8276    3.1407   -2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673    4.0342   -2.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3133    4.6826   -1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -1.7244   -1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010    1.2564    1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2002   -1.8517    1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8677    0.6475   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4271   -3.8544    0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0865   -1.3622   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2953   -2.9924   -1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1630   -0.3526    1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3705   -3.6151   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200   -3.4198   -1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1484   -2.1043   -0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3 24  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 24  1  0  0  0  0
  6 49  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 15  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  2  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 20 23  1  0  0  0  0
 20 27  2  0  0  0  0
 21 25  1  0  0  0  0
 21 50  1  0  0  0  0
 22 26  2  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 25 29  2  0  0  0  0
 25 52  1  0  0  0  0
 26 29  1  0  0  0  0
 26 53  1  0  0  0  0
 27 30  1  0  0  0  0
 27 54  1  0  0  0  0
 28 31  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 31  2  0  0  0  0
 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56523218

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
62
81
71
23
103
118
93
106
55
136
111
114
131
60
52
50
28
94
137
74
123
45
79
84
134
49
42
86
56
135
96
126
63
108
100
90
112
91
59
11
105
83
6
3
40
95
31
82
61
64
51
7
88
129
128
36
47
116
132
117
104
44
133
19
65
4
26
9
119
20
10
101
37
138
76
70
92
29
87
17
97
66
21
34
110
12
121
85
67
35
15
38
30
130
54
69
115
22
68
48
43
14
120
75
124
57
18
8
27
113
78
98
39
102
107
73
127
125
41
24
32
16
2
33
99
77
13
46
25
80
58
89
5
109
53
122
72

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.57
10 0.3
11 0.3
12 0.3
13 0.62
14 0.54
16 0.12
17 0.09
19 -0.18
2 -0.57
20 0.03
21 -0.15
22 -0.15
23 0.09
24 0.54
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.15
4 -0.66
48 0.15
49 0.37
5 -0.66
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
6 -0.54
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 6 donor
6 17 21 22 25 26 29 rings
6 20 23 27 28 30 31 rings
6 5 7 8 9 10 11 rings
6 6 16 19 20 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
2

> <PUBCHEM_CONFORMER_ID>
035E79D200000001

> <PUBCHEM_MMFF94_ENERGY>
87.2723

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.698

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16271924939367432489
10391435 84 18337663213441423707
11135609 12 18338227271174433030
1200032 147 14548164558915120408
12166972 35 18411703184021062616
12596602 18 17846779598632371763
12623949 98 17917437467408454366
131258 43 18200051590011230660
13690498 29 17749391421601882909
13782708 43 18272088245524375274
14068700 675 18335139778078178777
14117953 113 18261103068423210127
14251740 57 18410576210176904972
14251764 30 18336265626909384190
14556957 393 15719680848798166927
14955137 171 18413388730872003996
15183329 4 13190339050117432063
15352257 5 18341333309903177830
15510800 12 18187935027544436963
16994733 274 11747231194450928390
1813 80 18188208698449337556
18222031 100 18040152894721335680
18608769 82 18413670193275244006
19841028 212 18042971059557512523
20028762 73 18409728482296109747
20105231 36 16989130838538695734
21623969 137 17489590034750691918
21756936 100 10375866382122965181
21774942 28 7853578998238039526
23522609 53 18121815813644760796
23559900 14 18041562563376128129
23569914 2 12110039399515537631
23569943 247 18049722910891832514
24771293 8 18334579057951645640
249057 3 18041278769507604821
25222932 49 18040988528217500858
2838139 119 8502361222584446675
3004659 81 18040711502773725711
312425 54 18130232553917056403
3383291 50 18262520407578967851
397830 11 18201429290279602144
504579 68 13767930066426382426
5104073 3 17917705760571136834
5385378 56 11455896849534224980
6009941 240 17917151568504444337
8863177 126 18343302539829226282
9896288 288 17844814676890661545
999808 66 18202003192210152823

> <PUBCHEM_SHAPE_MULTIPOLES>
605.41
20.47
3.51
1.5
8.58
1.01
-0.18
-18.22
-0.62
-0.81
1.44
-0.82
0.59
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1304.541

> <PUBCHEM_SHAPE_VOLUME>
329.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$