54676664
  -OEChem-04252403423D

 45 47  0     0  0  0  0  0  0999 V2000
   -3.2160   -1.4798    1.5966 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1862   -1.7598   -1.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016    2.6880   -0.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927    1.8552   -1.9229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8356   -1.1236    1.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1606   -1.6716    2.6859 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9630    1.0728   -0.0461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6421    0.3003   -0.3207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343   -2.8661    0.5997 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3511   -0.2866   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013   -1.2064   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676    0.5233   -0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240   -0.7601   -0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668    1.5222   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9571    2.0244    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6628   -0.7284    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7865   -2.5459   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092    0.9771   -1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0475    0.4753   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8736   -0.2800    0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0278   -2.0589   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895   -2.9683   -0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845    1.7810    1.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025    1.4232   -1.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2548   -0.0875    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9838    1.6158   -1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8100    0.8604   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929    2.7040    2.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040    3.0488    0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    1.9385   -0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4526   -0.0673    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0957   -3.2943   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2858   -0.4052    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463   -2.3800   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3695   -4.0040   -0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5438    0.8115    2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369    2.0484   -1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9211   -0.6679    1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831   -2.5281   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4175    2.3533   -1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8856    1.0092   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316   -3.2254    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9201   -3.6001    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841    2.4697    3.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438    3.7020    2.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  2 39  1  0  0  0  0
  3 14  2  0  0  0  0
  4 18  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 33  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 15 23  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 21  1  0  0  0  0
 16 31  1  0  0  0  0
 17 22  1  0  0  0  0
 17 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  2  0  0  0  0
 21 22  2  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 28  2  0  0  0  0
 23 36  1  0  0  0  0
 24 26  1  0  0  0  0
 24 37  1  0  0  0  0
 25 27  1  0  0  0  0
 25 38  1  0  0  0  0
 26 27  2  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54676664

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 1.45
10 0.12
11 0.03
12 0.03
13 0.05
14 0.62
15 0.44
16 -0.15
17 -0.15
18 0.62
19 0.12
2 -0.53
20 -0.01
21 -0.15
22 -0.15
23 -0.29
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.3
3 -0.57
31 0.15
32 0.15
33 0.37
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.45
4 -0.57
40 0.15
41 0.15
42 0.42
43 0.42
44 0.15
45 0.15
5 -0.65
6 -0.65
7 -0.48
8 -0.55
9 -0.98

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 donor
1 28 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
1 9 donor
6 10 11 16 17 21 22 rings
6 19 20 24 25 26 27 rings
6 7 10 11 12 13 14 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>
7

> <PUBCHEM_CONFORMER_ID>
03424CB800000002

> <PUBCHEM_MMFF94_ENERGY>
78.1841

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.865

> <PUBCHEM_SHAPE_FINGERPRINT>
11045977 3 18336548231077482494
11112241 14 18058154197870394393
11370993 144 18340214007466463401
11796584 16 17458632176689649898
12166972 35 17131546133718161586
12236239 1 16630517406444391821
12390115 104 17484515999780511328
12422481 6 18265595737084187360
12596602 18 16916781950500687557
13140716 1 18128233732409922270
13402501 40 18261678051925662591
13533116 47 18273493451127411269
13544592 145 18187086109719115293
13583140 156 17773875483651504321
14955137 171 17988368066639519830
15361156 5 18260835894896142141
15475509 84 17702387243395567216
15880784 105 18131627898639534751
17913733 40 18058723736556601832
1813 80 16298105401840634661
20681651 13 17703506709535929647
21033648 29 18408601482993067073
21065201 7 17748830700277408747
21792961 116 18267875974320276166
22122407 14 17560808697564674065
23557571 272 18113336375496498077
23559900 14 18113624456206295276
3380486 145 18267595774541780153
3383291 50 17821736065974948715
3421961 26 18341609270631834948
4015057 19 18340757209440066725
469060 322 17837756086975737263
508706 21 17821730542166794827
5104073 3 18273209824530419075
563151 74 17988629848484147120
602551 16 17385725793976534958
6823239 73 18113908151966064000
9709674 26 18260835933925237711

> <PUBCHEM_SHAPE_MULTIPOLES>
535.79
12.56
3.23
1.96
6.67
0.39
1.4
0.15
2.67
-3.88
0.75
0.74
-0.49
4.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
1152.221

> <PUBCHEM_SHAPE_VOLUME>
295.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$