70405131
  -OEChem-04182420383D

 57 60  0     1  0  0  0  0  0999 V2000
   -6.3765    0.8132    0.7058 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492    0.5189    1.8107 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258   -3.1095    0.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505   -2.6547   -0.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    1.5059    0.0427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2116    0.3507   -0.3955 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.0553    2.9363   -0.2141 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2849    2.0435   -0.4093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7039   -0.1876    0.5339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355    1.2869    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342    0.7255    1.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144    1.2560   -0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429    0.4991    0.4787 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6930    1.4808    1.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3173    2.0050   -0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9805    1.1206   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053    1.6716   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4277    0.5490   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8020    0.7932   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -0.7625   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3835   -0.8380   -1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3855    3.0470   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6568   -0.3056   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108   -1.8420   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1736   -1.6129   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4509   -1.6399   -1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6231   -1.2160   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8550   -2.0861   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148   -3.2534    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6003   -3.0949    0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8382    2.3305    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527   -0.3372    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333    0.7880    2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6681    1.7212   -1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543    0.2159   -1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7640   -0.5503    0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570    2.5094    1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980    0.9906    2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651    1.8677   -1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522    3.0803   -0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1674    2.1673   -0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6384    1.1337   -1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270    1.4442    2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646   -0.8967    0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5217   -1.1130   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7809    4.0518   -0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -0.1454   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4863   -2.5580   -1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7002   -1.4769   -0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7139   -2.9077   -1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0840   -2.5036    0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071   -4.3262    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721   -2.8834   -0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5621   -2.7999    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2727   -3.9332    0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8079   -3.4360    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745   -2.2911    1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 43  1  0  0  0  0
  3 24  1  0  0  0  0
  3 29  1  0  0  0  0
  4 25  1  0  0  0  0
  4 30  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  7 17  2  0  0  0  0
  7 22  1  0  0  0  0
  8 19  1  0  0  0  0
  8 22  2  0  0  0  0
  9 27  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 44  1  0  0  0  0
 21 26  2  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70405131

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 0.1
13 0.28
14 0.37
15 0.37
16 0.37
17 0.41
19 0.31
2 -0.68
20 -0.15
21 -0.05
22 0.47
23 -0.15
24 0.08
25 0.08
26 -0.14
27 0.37
28 0.06
29 0.28
3 -0.36
30 0.28
4 -0.36
43 0.4
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.84
6 -0.5
7 -0.62
8 -0.62
9 -0.52

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 9 acceptor
3 5 7 17 cation
3 7 8 22 cation
6 1 6 9 21 26 27 rings
6 18 19 20 23 24 25 rings
6 5 10 11 12 14 15 rings
6 7 8 17 18 19 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
1

> <PUBCHEM_CONFORMER_ID>
04324C0B00000001

> <PUBCHEM_MMFF94_ENERGY>
122.0806

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.002

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18201442510832335045
10595046 47 18342179990044659153
10670039 82 15357975603840634645
10693767 8 18261669277618732946
117089 54 17629497289149125126
11796584 16 17846785117892128717
11991303 11 14924234854363619707
12107183 9 17909839738586109641
12236239 1 18060423520987213773
125118 31 9007065668990655471
12596602 18 17418093208927780896
12838863 1 18189609463605361834
13533116 47 18342458166232902137
1361 2 18335702766754474840
1361 4 18339923839687312631
13782708 43 18113614547574376589
13989917 61 18410858771580563598
14068700 675 18341613647382974752
14347332 77 18410009897702246009
15082195 135 17749966560651716252
15119646 104 18341898493592312899
15183329 4 18408884062377596915
15320294 125 17632573868985784655
15352257 5 18411981390965237631
15361156 5 17896897472877468909
15475509 35 17989198252808475626
15483637 11 18048600622561829307
15799311 1 18340499949551962231
16067689 302 18340211907908860023
17134984 74 18260264165808508619
19315092 285 18272651212430618048
19841028 212 18411417306418004298
20028762 73 18200593593161554006
2026 5 18189331281934929450
20567600 247 18342172280788716203
20645477 70 18333728009865100792
20771845 140 16774079561599119814
20771845 171 17894918447755239244
21033650 10 15792296960225179396
21197605 99 18413108372623973734
21344244 181 18113056056108687451
21641784 216 15357969032931341797
23516275 137 17701568219039459535
23522609 53 17986420925809740633
23559900 14 18334015029322999937
23569914 152 17250858409898745143
23569943 247 18189051993565616515
27425 322 16299236885553211984
33382 64 18413387635823914685
397830 11 11383822823304889645
4073 2 18191871330357248729
4098825 35 18408321061006361445
439807 62 18342175583855963151
44880568 143 17167856470549972421
46194498 28 17749386009284070916
465052 167 18131351907840299460
5104073 3 17060621122841084817
5718773 13 18262796242951836178
57527295 17 17460593615909267272
9555976 147 17559966415860120185

> <PUBCHEM_SHAPE_MULTIPOLES>
578.72
22.36
3.62
1.09
37.41
1.71
0.27
14.89
-1.95
-6.39
-0.12
0.76
-0.18
-1.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
1223.956

> <PUBCHEM_SHAPE_VOLUME>
326.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$