6675
  -OEChem-06042102333D

 80 83  0     1  0  0  0  0  0999 V2000
   -6.6381    2.6058   -0.0939 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -0.9040   -2.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4583    2.2590    1.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8628    3.1997   -2.2641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8064   -1.9982    0.5794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3042    3.4949    1.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0700    3.1419   -1.3716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2333    2.3988    0.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8613   -0.2685   -0.9712 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7797   -1.6430    0.2650 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1620   -0.2810    0.8904 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6583   -0.1683    1.2221 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4856   -0.3600   -0.0936 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0375   -0.2580    0.1737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7527   -1.4308    0.1469 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5446   -1.8155   -1.0629 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0662   -1.6458   -0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3550    1.1123    0.8601 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1505   -0.1064    2.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0006    1.1569    1.9305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1359   -0.7594    1.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5074    1.3444    2.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8794   -0.3682   -1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0983   -2.8553    1.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863   -2.6677   -0.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2479    2.3089   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5271   -1.4123    1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7252    0.8185   -2.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0886    2.1173   -1.3673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0724   -2.4914    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748   -3.0242   -1.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7691   -1.3852   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2475   -1.2767   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2635    0.0563   -0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5137    1.1053    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365    0.5081    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177   -0.9666    1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2097    0.4724   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452   -0.6785   -0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831   -2.8193   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334   -1.6334   -1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4489   -2.5297   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4048    1.0878    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122    0.9488    2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822   -0.6081    2.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211    1.1678    2.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861   -1.4776    2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9175   -0.0051    1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7072    2.3529    2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    0.6497    2.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9434   -0.4427   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6546   -1.2946   -1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   -3.8010    0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506   -2.8970    1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5137   -2.8517    2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -3.5292    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132    2.4950   -0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5673    3.2281    0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9882   -1.4679    2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309   -2.3854    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5884   -1.2877    1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3738    0.6854   -2.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055    0.8711   -2.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1545    2.1137   -1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5896   -1.0916   -2.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030   -2.3262    1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911   -3.4403    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655    3.0679    1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585   -3.7324   -1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5288   -3.5240   -1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547   -2.1490   -2.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0998    4.0200   -1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3139   -0.4089   -0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7021   -1.5791   -1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070    0.2783   -1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5969    0.4123   -1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8227   -0.8552   -0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5806    1.3470    0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1992    0.7470    1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0332    3.2468    2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 35  1  0  0  0  0
  2 16  1  0  0  0  0
  2 65  1  0  0  0  0
  3 20  1  0  0  0  0
  3 68  1  0  0  0  0
  4 29  1  0  0  0  0
  4 72  1  0  0  0  0
  5 33  2  0  0  0  0
  6 80  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 75  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 14 27  1  0  0  0  0
 15 21  1  0  0  0  0
 15 25  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 22  1  0  0  0  0
 18 26  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 28  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 25 56  1  0  0  0  0
 26 29  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 29  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 64  1  0  0  0  0
 30 32  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 33  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 34 35  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6675

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 1.38
16 0.28
2 -0.68
20 0.28
29 0.28
3 -0.68
32 0.06
33 0.57
34 0.3
35 0.11
4 -0.68
5 -0.57
6 -0.68
65 0.4
68 0.4
7 -0.65
72 0.4
75 0.37
8 -0.65
80 0.5
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 31 hydrophobe
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
4 1 6 7 8 anion
5 10 11 15 19 21 rings
6 10 11 12 13 16 17 rings
6 12 13 14 18 20 22 rings
6 14 18 23 26 28 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00001A1300000003

> <PUBCHEM_MMFF94_ENERGY>
106.844

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.45

> <PUBCHEM_SHAPE_FINGERPRINT>
10190206 1 17918004870552040448
10554248 39 18340194233163376358
11475781 23 17917421038863095816
1200032 147 17603591863580233900
12717326 120 8790610342538369840
13782708 43 10087649186466268503
13944108 23 17768811962508251801
14347329 18 18270950281502343611
14664723 55 18339930303871757285
15082195 135 18272660064701287976
15183329 4 17060342941782503547
15475509 35 10159431885976377676
15510800 12 10159396770746070373
15840311 113 17894628158345107391
16728433 281 18271254845638727209
16992727 255 18413673499919702345
16994733 274 18186801430274919056
20691028 202 18408881828736172757
20715895 44 18060132163190476506
21033648 29 18337663243258249066
21424621 283 18187085048936397019
21792965 106 18272083903170320504
21859007 373 18129928036039908672
22122407 14 17750243671340292541
22149856 69 12901815070033280799
23559900 14 16772119262054538010
23569914 152 17056979363550143470
255183 313 14490193838779282531
2838139 119 18201426000582800183
3418910 222 18042413607277696381
3918712 181 18333444357371931981
4058900 60 18411422782913146635
4093350 32 17458341962209047730
4144715 1 18188217610095202115
4173938 188 16443633497994411131
5718773 13 9799687091768600893
6328613 192 18333733550145689333
9962374 69 12463579465793409244
9980921 221 17774460320685231937

> <PUBCHEM_SHAPE_MULTIPOLES>
678.07
20.99
3.82
1.95
30.63
1.59
0.16
19.29
5.52
4.01
0.68
-2.63
0.58
-1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1397.667

> <PUBCHEM_SHAPE_VOLUME>
392.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
