5462328
 OpenBabel05082101313D

 50 54  0  0  1  0  0  0  0  0999 V2000
   -0.7947   -0.8289    1.4417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009   -3.0482    0.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9388    1.0435    0.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299   -1.2900   -1.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958    1.5035   -1.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800    0.7383    0.3016 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5211   -0.5614    0.7366 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4771   -0.9732   -0.3933 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2317    0.3207   -0.8408 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4408   -1.5791    1.1715 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3385   -0.0144    1.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027    0.4940    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2648    1.4285   -1.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3234    1.0906    1.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177    1.4690   -0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859   -2.7195    0.1515 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7502   -1.6921   -1.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730    0.3157    0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907   -2.4739   -1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0478    1.7750   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914    2.3698   -1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6828    1.1967    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776    2.2440   -0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0249   -2.0967   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3746   -2.1780    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537    1.4941    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1345    1.9720    0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2203   -1.6883   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100    0.0457   -1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -2.0466    2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076   -0.8415    2.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    0.3749    2.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0880    1.2143   -2.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255    2.4204   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849    2.0365    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168    1.2511    2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069   -3.6174    0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263   -1.6138   -2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411   -3.0271   -2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5828    2.7481   -0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6263    1.4912   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7705    1.9012    0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1036    3.1660   -1.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0996    3.0131   -0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122   -1.8825    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7628   -3.1966    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669   -1.5101   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5284    1.1515    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9180    2.3094    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8379    2.8109    1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  1  0  0  0  0
  2 24  1  0  0  0  0
  3 22  1  0  0  0  0
  3 26  1  0  0  0  0
  4 24  2  0  0  0  0
  5 26  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  6  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 28  1  1  0  0  0
  9 13  1  0  0  0  0
  9 29  1  6  0  0  0
 10 16  1  0  0  0  0
 10 30  1  1  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  1  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 22  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5462328

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
6
9
13
10
8
7
12
11
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 0.28
12 -0.14
13 0.14
14 0.27
15 -0.14
16 0.42
17 -0.29
18 0.08
19 -0.29
2 -0.43
20 0.27
21 -0.15
22 0.08
23 -0.15
24 0.66
25 0.06
26 0.66
27 0.06
3 -0.23
38 0.15
39 0.15
4 -0.57
43 0.15
44 0.15
5 -0.57
6 -0.81
7 0.14
8 0.14
9 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
5 1 7 10 12 18 rings
6 12 15 18 21 22 23 rings
6 6 7 8 9 11 14 rings
6 7 8 10 16 17 19 rings
6 7 8 9 12 13 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
27

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0053593800000004

>  <PUBCHEM_MMFF94_ENERGY>
110.3913

>  <PUBCHEM_FEATURE_SELFOVERLAP>
47.791

>  <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18343026553979034224
104564 63 18268145534128759599
10863032 1 18272654532424493774
10948715 1 18342458119019475078
11370993 70 18273214187932049692
11578080 2 17774442818650659680
12035758 1 18124584298424627234
12293681 4 17827647164032640883
12422481 6 18264192630950006266
12788726 201 17978808014313608765
13140716 1 18338235959893526227
13224815 77 18335700529213871609
16752209 62 18266737059438153371
16945 1 18264758866326373224
17093844 170 18338802191275405389
17980427 23 18042405901679632340
20691752 17 18189897522454979503
20905425 154 17396986755855682046
21041028 32 17758122875002593995
22149856 69 18198363809977203145
22182313 1 18268171836387323367
23419403 2 16628828719660983978
23557571 272 18270687592280035832
23558518 356 17755311402147931973
23559900 14 18272937111882831172
238 59 18054237535361666579
2748010 2 18265357064955346330
3052486 1 18334859449847004926
3060560 45 18190469263768391261
34934 24 18186801370113955657
350125 39 18265619964757638633
427121 178 18272649000316641040
4340502 62 18272654506992319513
6438718 38 18270958054670592351

>  <PUBCHEM_SHAPE_MULTIPOLES>
521.32
7.18
3.26
1.47
2.2
1.47
0.14
-5.03
0.79
1.73
-0.68
-0.63
0.02
0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1169.632

>  <PUBCHEM_SHAPE_VOLUME>
269.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
