54685734
 OpenBabel05082101323D

 56 59  0  0  1  0  0  0  0  0999 V2000
    1.5721   -2.7914   -0.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3125   -2.6036   -0.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8401   -0.8452   -2.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934   -1.5259   -1.5946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385    0.9942   -2.3112 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450    1.6240    1.9943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964    2.6917   -1.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042    0.3690    0.6513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093    1.5442    0.8592 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1262    0.9430   -1.4456 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027   -0.9318    1.2568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2303   -1.6795    0.3661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3921   -1.2459    1.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616   -1.3568   -0.1613 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4630    0.5288    1.5864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7722   -1.7519    0.5859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8561   -0.7798   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5485   -0.9633   -1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9526   -0.8570   -0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4562   -0.4080    0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293    0.7972    1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394    0.1958   -1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    0.1018    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148    0.5088   -0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028   -2.4369    1.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6596   -0.0814    1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463    2.7859    1.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3107    1.7881   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5741    1.7340   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929    0.4775   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3025    1.1331    0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7582    2.0415   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828   -1.5469    1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169   -2.6985    0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8628   -0.3895    2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071   -2.0582    2.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3067    0.6327    2.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243   -3.3616    2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1534   -2.7460    1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934   -1.7901    2.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -3.1020   -1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383   -3.4937   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1244   -0.7685    1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1731    2.6144    2.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    3.2523    1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145    3.5155    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2137    2.4123   -0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158    1.0011   -1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035    2.4248   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7724   -1.8935   -2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072    0.6580   -2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2279    1.3665    1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2677    2.9870   -0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422    1.0256   -2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0312    1.2327   -1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930    3.4595   -1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  1  0  0  0  0
  4 50  1  0  0  0  0
  5 22  1  0  0  0  0
  5 51  1  0  0  0  0
  6 21  2  0  0  0  0
  7 29  1  0  0  0  0
  7 56  1  0  0  0  0
  8 30  2  0  0  0  0
  9 15  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 30  1  0  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  1  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 34  1  6  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14  1  1  1  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
 15 37  1  1  0  0  0
 16  2  1  6  0  0  0
 16 20  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 20 26  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 30  1  0  0  0  0
 24 29  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 31  2  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
54685734

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
41
14
42
50
9
32
33
13
46
20
28
12
6
22
35
17
47
5
3
11
27
29
44
36
51
26
7
16
34
54
18
48
31
37
10
8
4
43
15
24
2
40
52
38
39
25
19
21
53
45
23
49

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.68
10 -0.8
12 0.14
14 0.48
15 0.33
16 0.42
17 -0.12
18 0.49
19 -0.06
2 -0.68
20 -0.14
21 0.49
22 0.05
23 0.03
24 0.03
26 -0.15
27 0.27
28 0.27
29 0.08
3 -0.57
30 0.62
31 -0.15
32 -0.15
4 -0.53
41 0.4
42 0.4
43 0.15
5 -0.53
50 0.45
51 0.45
52 0.15
53 0.15
54 0.37
55 0.37
56 0.45
6 -0.57
7 -0.53
8 -0.57
9 -0.81

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 1 donor
1 10 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 donor
1 5 donor
1 6 acceptor
1 7 donor
1 8 acceptor
1 9 cation
6 11 12 13 14 17 18 rings
6 11 14 15 19 21 23 rings
6 12 16 17 20 22 24 rings
6 20 24 26 29 31 32 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
32

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <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>
168

>  <PUBCHEM_CONFORMER_ID>
0342702600000029

>  <PUBCHEM_MMFF94_ENERGY>
127.9173

>  <PUBCHEM_FEATURE_SELFOVERLAP>
81.321

>  <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18409735032431751545
10366900 7 18335692892973067819
10675989 125 16892277890746739269
10863032 1 18410286982652336746
11578080 2 18267324082720218143
11595378 159 17022900121112233125
12011746 2 18334284375854917757
12035759 4 13973685001541346303
12156800 1 11533862351123492809
12236239 1 16081088194601539235
12293681 4 18343023259448701697
12422481 6 17024014974342052642
12596602 18 16298393486782777041
12633257 1 18187354454827996793
13140716 1 17677909005225885811
13224815 77 16370719327361161491
13402501 40 18413671297055166713
13583140 156 17703511094544661855
13726171 33 18261404359736199328
13782708 43 18342746242590742491
13944108 23 17043167161635027993
13965767 371 16156231937553630061
14341114 328 17240204356805070244
144659 39 15792840106416390237
14856354 85 17968384532197053150
15238133 3 18268137669911629344
1601671 61 18272932717677782272
16945 1 17749657584445384194
17349148 13 12829495822392673396
17980427 23 17749398116939101710
19862831 5 14620786103000754999
20511986 3 15357964664917880997
20691752 17 17096078220577910817
21033648 29 18131061675556829474
23557571 272 18337117859995296803
23559900 14 18335705979991892814
3493558 16 17824279308635689860
350125 39 18269276923225248579
392239 28 16878811381835480489
4098825 35 18187373125767951870
439807 62 12469797264310647841
508706 21 18410290354491872815
5265222 85 18189067554975934286
6287921 2 18049445034928292977
7808743 9 18114183025240638549

>  <PUBCHEM_SHAPE_MULTIPOLES>
601.63
9.89
2.72
1.93
2.33
0.01
-0.19
3.21
0.67
-1.85
0.32
0.44
0.24
1.66

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1336.459

>  <PUBCHEM_SHAPE_VOLUME>
314

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
