70688183
  -OEChem-04252404263D

 33 34  0     1  0  0  0  0  0999 V2000
   -0.2209   -2.0778   -1.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459   -1.6300    0.9049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7907   -2.4522   -0.3608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394    2.5937   -0.1341 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149   -1.5357    0.3755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3098   -0.0844    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627   -1.8232    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -1.7752   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513   -0.5502    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995    0.4907   -1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845    0.6780    1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6676   -0.2135   -1.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0747    0.2956    1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3076    0.9693   -1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7146    1.4782    0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6694    1.8214   -1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373    2.0003    1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8310    1.8151   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771   -1.8099    1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198   -2.5969   -0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815   -2.2094    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1376   -1.3514    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0181   -0.0680   -1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    0.2638    2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7456   -2.3592   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5165   -3.4149   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676   -0.8639   -1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9887    0.0452    2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3986    1.2314   -2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1218    2.1372    1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6787    2.3167   -2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3371    2.6376    1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3292    2.7360   -0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  5  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 16  2  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 23  1  0  0  0  0
 11 17  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 18  2  0  0  0  0
 14 29  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70688183

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.16
17 0.16
18 -0.15
2 -0.73
22 0.37
23 0.15
24 0.15
25 0.36
26 0.36
27 0.15
28 0.15
29 0.15
3 -0.99
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.62
5 0.47
6 -0.14
7 0.44
8 0.57
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 cation
1 3 donor
1 4 acceptor
6 4 6 10 11 16 17 rings
6 9 12 13 14 15 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
2

> <PUBCHEM_CONFORMER_ID>
04369DB700000001

> <PUBCHEM_MMFF94_ENERGY>
39.9123

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18410571829151949061
10646746 165 18342457084459909984
10670039 82 18117290344560364548
10764073 3 12390136598657582663
11615756 256 18410579470046468144
11640471 11 18335125497512028986
11715629 250 18270683181296018062
11725454 13 16229683708673418533
12173636 292 18273216378792632067
12633257 1 15791730763387030768
128993 33 18410583868040309624
13122387 1 18409449206453528324
13693222 7 18409450267235817962
14123250 116 18272936015959698513
14251764 38 17981606284661394984
14251764 75 18339094695634271521
14386348 128 18410582768517989504
14957384 54 17823405020491538284
15342168 16 18196662804668835961
15664445 248 14402606695250298393
1798214 55 18411140195096346208
18186145 218 18202290173545413528
18981168 100 18343303643371771838
20510252 161 18339080518062427363
20671657 1 18193558869815131002
21095088 737 18270381910630606021
21475661 188 17175459361227622013
21524375 3 18339078190232480795
21731516 1 8646473146490010103
21864079 5 17968667115517919524
22182937 141 18342464737627622377
22749437 52 18336817628643177184
23419403 2 12382877519316424811
23557571 272 18128254699528047630
27216 239 18260271841257587569
3797600 57 15795153659164043276
44154327 71 18264498286413504537
469060 322 18044667622534806011
474 4 18052252891504790273
5048184 11 18335988592523130500
5161694 15 17489040279258063468
5262128 65 15266475401470551715
7097593 13 17752474374285377954
8988823 20 14057588819893454889

> <PUBCHEM_SHAPE_MULTIPOLES>
349.62
7.49
2.86
1.41
3.11
0.21
0.07
-4.6
-0.26
-1.68
0.14
0.21
-0.29
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
739.542

> <PUBCHEM_SHAPE_VOLUME>
193.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$