3022550
  -OEChem-10101915483D

 41 42  0     0  0  0  0  0  0999 V2000
   -4.6019   -0.3572   -0.6472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5866   -0.3957    1.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9122    0.2411    0.3647 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    2.2211   -0.5820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4634    0.3650   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918   -0.9376   -0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4080    0.7192    1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2872   -0.5079   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3436   -0.8668   -1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589    0.7849    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201   -0.0352   -0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450   -0.1698   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5745   -0.0596    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0801    0.9386   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045   -1.4282    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6509    0.7549   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3962    0.7864    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0207   -1.5802    0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8665   -0.4730    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135    1.1836   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698   -1.7897   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3069   -1.1490   -1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252    1.6851    1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226   -0.0284    1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2871   -1.3367    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4424   -0.1275   -2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6450   -1.8253   -1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4924    1.0076    1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887    1.6318   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847    1.1103    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367    0.7126   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930   -0.9913   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0565   -2.2994    0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1048    0.1856   -1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2309    1.6928   -0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4254    0.9877    0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0661    1.6407    0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3867   -2.5606    0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910   -0.5916    0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2525    3.0097   -0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    2.3923   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3022550

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
75
40
19
71
65
67
77
70
94
85
29
28
20
74
57
10
7
1
84
14
80
35
37
58
93
73
41
51
18
30
25
52
69
81
3
8
60
9
48
49
66
86
59
23
26
63
21
97
83
46
53
78
33
47
38
13
90
42
55
76
27
17
22
15
5
24
39
79
87
96
68
11
95
32
72
61
44
50
34
31
16
6
45
56
91
62
4
82
89
54
92
36
43
64
88
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
11 0.41
12 -0.14
13 0.66
14 0.1
15 -0.15
16 0.06
17 -0.15
18 -0.15
19 -0.15
2 -0.57
3 -0.9
30 0.36
33 0.15
37 0.15
38 0.15
39 0.15
4 -0.9
40 0.4
41 0.4
5 0.27
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 cation
1 3 donor
1 4 cation
1 4 donor
6 12 14 15 17 18 19 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
002E1ED600000002

> <PUBCHEM_MMFF94_ENERGY>
47.8433

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18411419519021857092
11287383 113 17967254229937818857
117890 112 16272212972442829371
12107183 9 17622168962376008306
12236239 1 18343017800355195030
12516196 113 14333406757496925067
12596602 18 18333734641278385907
12616971 3 18412258467161863878
13167372 99 18340207397274762297
13533116 47 18340767057636630442
1420 363 16515404066718229955
14251718 22 12031785868670558893
14251752 14 18410849924458980509
14251764 18 17989207066925404831
14386348 63 16588024606704801210
15348495 7 17895199956136522697
17834076 25 16056879130453980695
17844677 252 18113623378359817133
19141452 34 17603870039225976427
19489759 90 16660644042668512637
200 152 18335698334448478028
20281389 69 18272650151958823889
20645477 70 18113898226618740738
21150785 3 15769766962751067645
21267235 1 18411141295509748670
220451 1 18410859884097782510
23402539 116 17489298698929379101
23536379 177 18260265235655706873
23557571 272 16200166369453370744
23559900 14 17603870043494388088
26918003 58 18334015007715846290
300161 21 18060133258491136646
3004659 81 18273218586548182196
34797466 226 14851614254591033158
3545911 37 18060139834566010870
4072396 5 17632574929167752014
4073 2 17749676293612998394
4340502 62 18113622278763981707
5104073 3 18059571467973488738
5374978 207 17917709102435312362
542803 24 17418094321150139186
59755656 215 16298383535179860067
67856867 119 18200024187639801168

> <PUBCHEM_SHAPE_MULTIPOLES>
369.31
16.4
1.38
1.01
7.76
0.19
-0.06
0.23
-2.36
-1.6
0.12
0.6
-0.07
-0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
760.899

> <PUBCHEM_SHAPE_VOLUME>
210.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$