6432746
 OpenBabel05082101313D

 42 43  0  0  1  0  0  0  0  0999 V2000
   -2.9983   -3.5109    0.6582 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3834   -2.0952   -0.4031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8636    1.5107   -0.7758 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3930    1.8607    0.1053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9585    2.6068   -0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325    2.0928    1.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4420    0.1500   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4745    0.7887   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0897    2.3887   -1.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    2.5310    2.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415   -0.9780   -0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962    0.9082   -1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4417    0.1038    0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856   -0.2559    0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4693   -2.2194   -0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827   -0.0700   -1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9697   -1.1377    0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722   -1.2339    0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834   -2.2994    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209   -1.1410   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290    1.4456   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8050    2.8087   -0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3821    2.7740    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4773    3.5585   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531    1.2365    2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983    2.9081    1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953    1.5107   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564    3.2574   -1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949    2.2687   -2.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637    2.8202    3.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9599    1.7424    2.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157    3.4004    2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1679   -0.9288   -1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3707    1.7377   -1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8330    0.9709    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608   -0.3856    1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0846   -3.1164   -1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153    0.0135   -1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7550   -1.1948    1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4939   -2.0689    1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455   -4.2032    0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528   -1.8727   -1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 41  1  0  0  0  0
  2 20  1  0  0  0  0
  2 42  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  6  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  6  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  2  0  0  0  0
 13 35  1  0  0  0  0
 14 18  2  0  0  0  0
 14 36  1  0  0  0  0
 15 19  2  0  0  0  0
 15 37  1  0  0  0  0
 16 20  2  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6432746

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.53
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.53
20 0.08
3 0.14
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.14
40 0.15
41 0.45
42 0.45
7 -0.14
8 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 10 hydrophobe
1 2 donor
1 9 hydrophobe
4 3 4 5 6 hydrophobe
6 7 11 13 15 17 19 rings
6 8 12 14 16 18 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
006227EA00000003

>  <PUBCHEM_MMFF94_ENERGY>
61.0598

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

>  <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 14540082894172429422
107951 10 16952829241743696019
11578080 2 18340483469040612233
12293681 25 18050536807225130943
12506688 2 18342183318511691170
12553582 1 18190463959405165879
12592029 89 17464823372162995393
12633257 1 17987822759926109683
12714826 92 18409456872752983900
13149001 5 18198318728655804365
14115302 16 18264483984409643020
14178342 30 17118319343706497219
14223421 5 18198333164029966537
14863182 85 17043737283813776019
15375462 189 18268728266674990674
15422964 175 17975972391016116451
16752209 62 18262504902160420271
16945 1 18334854978786043213
17492 54 16741157142726978484
19784866 135 18259985972423662651
20600515 1 18129109935281390036
20645476 183 17898005729015694677
20645477 70 16890884277349410187
21452121 199 18043800095023210312
21731516 1 18338234984888256118
2255824 54 17182225150082939255
22907989 373 18259705592880092309
23419403 2 18130212852617596441
23526113 38 17914587545458042248
23559900 14 18269547240436171498
238078 22 18269857392439733358
2748010 2 18123172757079385365
298252 57 17316760971587318684
427121 178 15835130574752402609
5845 1 11949970005841456661
598444 67 18410010996981193655
7364860 26 17556868245026125042
81228 2 18117535514067738925
90525 40 18117279155373635175

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
5.83
3.58
1.62
3.22
0.62
-0.52
3.28
1.23
-2.53
-0.6
0.06
-1.21
1.67

>  <PUBCHEM_SHAPE_SELFOVERLAP>
845.244

>  <PUBCHEM_SHAPE_VOLUME>
224.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
