2733768
  -OEChem-06042102433D

 79 82  0     1  0  0  0  0  0999 V2000
   -6.5595   -2.6119   -0.0547 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    0.6633    1.9969 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6973   -3.5125    1.9948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7045    2.0172   -0.4820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2375   -3.4312   -1.2914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9873   -3.2142    1.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1552   -2.3967   -0.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7607    0.2060    0.9727 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815    1.6092   -0.2268 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2508    0.2796   -0.9266 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7438    0.1752   -1.2632 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5714    0.2884    0.0582 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1192    0.1443   -0.2023 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6518    1.3990   -0.1112 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6562    1.6938    1.1043 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1769    1.5511    0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3952   -1.1904   -0.9739 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2332    0.1716   -2.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562   -1.1300   -2.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462    0.8029   -1.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510   -1.3098   -2.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9461    0.1308    1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    2.8687   -1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765    2.6221    0.2632 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2017   -2.4408   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6579    1.3379   -1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7166   -1.1034    1.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0155   -2.3763    1.1979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9656    2.4747   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543    2.8968    1.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6642    1.3309    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1453    1.2490    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1656   -0.1036    0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4280   -1.0917   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252   -0.5555   -0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111    0.9965   -1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2672   -0.5644    0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453    0.6067    0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804    2.6497    1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587    1.5042    1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5503    2.4529    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4499   -1.1928   -1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636    0.7200   -2.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629   -0.8684   -2.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6659   -1.9865   -1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5415   -1.1396   -2.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8320    0.0473   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3957    1.5625   -2.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7236   -2.2846   -2.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844   -0.5622   -2.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0162    0.1683    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7576    1.0312    1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170    3.7842   -0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468    2.9133   -1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5984    2.9273   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1340    3.5122   -0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4936   -3.3381   -0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458   -2.5961    0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1191    1.4833   -1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6011    2.2763   -0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7129    1.1870   -1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3614   -1.0622    2.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6917   -1.1251    2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0865   -2.4212    0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266    0.7701    2.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031    2.3685   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4776    3.4143    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247    1.9866    2.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.3887    2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1381    3.5846    2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5896    1.4656    1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    0.3639    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159   -4.3057    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2059   -0.3784    1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4954   -0.5104    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7206    0.8225    0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1170   -0.6821   -1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4965   -1.3252   -0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9703   -3.1353   -2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 34  1  0  0  0  0
  2 15  1  0  0  0  0
  2 65  1  0  0  0  0
  3 28  1  0  0  0  0
  3 73  1  0  0  0  0
  4 32  2  0  0  0  0
  5 79  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 74  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 35  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 16  1  0  0  0  0
 12 37  1  0  0  0  0
 13 17  1  0  0  0  0
 13 22  1  0  0  0  0
 13 26  1  0  0  0  0
 14 20  1  0  0  0  0
 14 24  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  1  0  0  0  0
 17 25  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 27  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 56  1  0  0  0  0
 25 28  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 28  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 31  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 32  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 33 34  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2733768

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 1.38
15 0.28
2 -0.68
28 0.28
3 -0.68
31 0.06
32 0.57
33 0.3
34 0.11
4 -0.57
5 -0.68
6 -0.65
65 0.4
7 -0.65
73 0.4
74 0.37
79 0.5
8 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 30 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
4 1 5 6 7 anion
5 9 10 14 18 20 rings
6 11 12 13 17 19 21 rings
6 13 17 22 25 27 28 rings
6 9 10 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
0029B6C800000004

> <PUBCHEM_MMFF94_ENERGY>
98.9793

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.304

> <PUBCHEM_SHAPE_FINGERPRINT>
10190206 1 12468637183908876870
10939801 23 18270964681973831286
11135609 12 18343020034202601245
11136131 41 17551218997797365489
11963148 33 18052253200726631047
12035758 1 17060327496948166792
12422481 6 17203613696538415805
1361 4 18410575059220790562
13782708 43 18341331111000728357
13944108 23 11244174895153962791
14068700 675 18408045095940052065
14211702 104 18413111671327090119
14347329 18 7997695251681686309
15183329 4 18408609171148472723
15352257 5 18343023298430266071
15475509 35 18336259038645850082
16992727 255 7997972375139308759
1979834 28 16988560148763932940
19958102 18 17167583786743386627
20028762 73 18413674616748693799
20691028 202 9367349219584997211
20775438 99 17751084827847493048
21424621 283 10952051160896745309
21781051 124 17846227635611313334
21792938 169 17676198058640125362
22122407 14 11959145563218702230
22149856 69 17417825988873938825
23522609 53 18120688818416087277
23569914 152 13264328430150470530
25222932 49 18408036312815879490
255183 313 16558743529825563061
2747138 104 17632302258879558560
2748736 6 9871750165937008779
2838139 119 11242256302744419961
397830 11 18202559592232692577
439807 62 18408041819201264891
5104073 3 18060416915253556065
5718773 13 18409728482975851315
59682541 52 14129058084773668808
6201320 221 17969759931424355467
9962374 69 17822290151057601330
9980921 52 17387392563600718826

> <PUBCHEM_SHAPE_MULTIPOLES>
663.36
21.1
3.82
1.94
29.12
1.92
-0.02
20.28
4.26
3.74
0.8
-2.49
0.55
-1.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
1365.413

> <PUBCHEM_SHAPE_VOLUME>
385.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
