6918837
  -OEChem-08092309063D

 49 51  0     0  0  0  0  0  0999 V2000
    8.4589    0.5614    0.9068 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0292   -1.5800    0.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5334    1.2299    0.0374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138    0.5486    0.0148 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6679   -1.5781    0.0577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4787    0.5482    0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0429    0.5511    0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2890   -0.6014    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2719    1.6586    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5732   -0.1458    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244    0.5750   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0524   -1.9900    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9604    3.0977    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6368   -1.0130   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343    0.5820   -1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1068   -2.8692    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3783   -2.3860   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5967    0.5625   -0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536   -0.6538   -0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2668    1.7608   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6082   -0.6721   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    1.7426   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2921    0.5260   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7046    0.5068    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5467   -0.5289   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9814   -0.4330    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168    1.4170    1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8114   -0.3326    1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3380    1.4796   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591   -0.2862   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3245    1.8319   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241   -0.2975    0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0672   -2.3840    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7358    3.3690    1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0899    3.3474   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7952    3.7208    0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6269   -0.6378   -0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849   -0.2705   -1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    1.4830   -1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9301   -3.9412    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1827   -3.0869   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7281   -1.5925   -0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536    2.7137   -0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0828   -1.6430   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1381    2.6867   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0852    1.4178    0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277   -1.4497   -0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2864   -2.4324   -0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1327   -2.4984    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  2  0  0  0  0
  2  5  1  0  0  0  0
  2 49  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 31  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 32  1  0  0  0  0
  5 26  1  0  0  0  0
  5 48  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  2  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6918837

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.57
10 -0.15
11 0.27
12 -0.15
13 0.18
14 -0.15
15 0.41
16 -0.15
17 -0.15
18 -0.14
19 -0.15
2 -0.44
20 -0.15
21 -0.15
22 -0.15
23 0.03
24 -0.18
25 -0.14
26 0.62
3 0.03
31 0.27
32 0.36
33 0.15
37 0.15
4 -0.9
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.37
49 0.4
5 -0.39
6 -0.18
7 0.18
9 -0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 3 cation
1 3 donor
1 4 cation
1 4 donor
1 5 donor
5 3 6 8 9 10 rings
6 18 19 20 21 22 23 rings
6 8 10 12 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
006992B500000001

> <PUBCHEM_MMFF94_ENERGY>
50.4816

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.763

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17703789253901292604
100830 39 18411418397745664829
10299344 5 18186804682134679404
10369192 42 9295292729274706017
106641 1 18343579669047730008
11135609 99 18340488966761690446
11315181 36 18334861641214054269
11646440 116 15985108526341918072
12539745 222 18201439109308525184
12539765 74 9223229676871668312
12592606 108 18407759236175687314
12645989 146 18113902684320131629
13885169 127 18410011018113392072
13974486 7 17912074256327829887
14251764 18 18260551143276167380
14428016 248 12391509815571421450
15183329 4 17312818294835875675
15198563 99 15213290882001572606
15461852 350 18411425020183951380
15690457 1 18408882954007249394
19489759 90 18334861628313360617
21130935 74 18341614764037769042
21315763 129 18411703201280182565
21315763 28 18410856577057464344
22224240 67 18410291411480946218
23522609 53 17824573844529060556
23559900 14 18268424819642937705
23576562 1 13696446563545160915
3178227 256 16773799221015669714
33532 11 18260545590200231138
3711267 37 9727361276533576987
4073 2 18041569142785633883
4874694 18 18343016650042646255
5219985 9 17240482499135443308
5470011 282 13479136770913125298
5937810 71 11530753782791347647
59682541 35 17917987296426397688
5969126 39 16878217606474274477
6691757 9 15913319208703665332
67123 10 18410575102882275624
9689198 14 7997970176569474208
99344 41 18411138004731733355
9953998 17 18131636677927156121

> <PUBCHEM_SHAPE_MULTIPOLES>
508.39
30.6
2.48
0.83
43.05
0.07
0.05
15.6
-5.45
-4.61
-0.16
0.18
-0.1
-0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
1087.672

> <PUBCHEM_SHAPE_VOLUME>
283.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
