60245649
  -OEChem-04192415453D

 49 52  0     0  0  0  0  0  0999 V2000
    3.2376   -2.1834   -1.1603 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4070    0.7903   -1.6327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    1.5774    0.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5088   -0.4163   -0.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7426    0.1767    0.6221 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398   -0.4996   -0.1565 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220    0.0630   -0.0225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4017    0.4868    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018   -0.7207    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9140   -1.1815    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6688   -1.7646    0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8155    1.1486    0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938   -0.6873    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7614    1.7311    0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2556   -1.8026    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3875   -3.2151    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398    0.5502    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0828    1.7939   -0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643    1.7396    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8137    0.5933    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6510    1.3503   -2.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234   -0.7200   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0076   -0.5287   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927   -1.7492   -1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103    0.1148   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4864    1.3282    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8827    1.5572    0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4605    0.4674   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5432    1.9078    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7210    0.6587    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572   -1.6298    0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3154    2.6628    0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1934   -2.8892    0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8895   -1.4291   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7539   -1.6116    1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8592   -3.7219    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7781   -3.6554   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3160   -3.4310    0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2037    2.3502   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9203    2.4950   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575    2.7022    0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8733   -1.2395   -0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8999    0.5380   -3.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7575    1.8610   -3.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4949    2.0459   -2.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6685   -2.3937   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7147    1.9768    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4032    2.4097    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4805    0.1852   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 24  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 20  2  0  0  0  0
  4 25  1  0  0  0  0
  4 28  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 20  1  0  0  0  0
  6 22  1  0  0  0  0
  6 42  1  0  0  0  0
  7 22  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  2  0  0  0  0
 13 31  1  0  0  0  0
 14 19  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  2  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60245649

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
45
52
14
11
24
21
42
54
2
29
16
56
19
44
46
20
31
8
15
68
55
50
9
59
38
12
35
48
62
41
53
22
69
57
67
58
47
5
70
13
33
51
32
64
40
17
26
7
63
1
36
60
37
65
10
43
6
34
66
49
39
27
28
23
61
18
30
25
71
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.08
10 -0.33
11 -0.18
12 0.26
13 -0.15
14 -0.15
15 0.18
16 0.18
17 0.09
18 0.28
19 -0.15
2 -0.56
20 0.54
21 0.28
22 0.44
23 0.23
24 -0.11
25 0.14
26 -0.15
27 -0.15
28 -0.01
3 -0.57
31 0.15
32 0.15
4 -0.28
41 0.15
42 0.37
46 0.15
47 0.15
48 0.15
49 0.15
5 0.05
6 -0.49
7 -0.57
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
5 1 7 22 23 24 rings
5 4 25 26 27 28 rings
5 5 8 9 10 11 rings
6 8 9 13 14 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0397469100000003

> <PUBCHEM_MMFF94_ENERGY>
49.1484

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.764

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18343300414679673506
10299344 5 12103852246365090836
10835480 77 18341614793595864992
11315181 36 17846785113517864897
11719270 70 18272934913002468198
12516196 113 18060144240991505640
12838862 33 18201987842946128344
13914758 101 16805319981526893108
14394314 77 18334018259264799353
14461889 52 18343866637193011234
1454969 45 17775564230643621308
14840074 17 16774079553156682948
150020 25 18343588434827898844
15064986 266 18057902267762469177
15183329 4 10737276970631973900
15419008 91 18262504988144928900
17093844 174 18040716978741016361
19958102 18 18190182282870895967
20511986 3 18113330895250278858
21150785 3 17132110238801520812
21223535 225 16226040085641321861
21267235 1 18337679719517609699
21365058 27 15123516921508316764
23559900 14 18342454872035184585
23569943 247 14044368159216841652
2838139 119 14707209924515038711
335352 9 18412545406260355097
34797466 226 17203339918570587628
4015057 19 17988635333669132689
4073 2 18335993042763286282
4325135 7 18411986879885585846
44802255 64 17822002087458757159
4625314 4 18335144211523138884
5104073 3 18271255907006631378
6201320 215 16443889575622076292
67856867 119 18262808500672415436

> <PUBCHEM_SHAPE_MULTIPOLES>
547.53
23.91
2.44
1.32
29
1.17
1.11
-5.76
5.1
-2.14
-0.02
-2.64
-0.37
3.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1182.477

> <PUBCHEM_SHAPE_VOLUME>
306.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$