5983
 OpenBabel05082101303D

 41 43  0  0  1  0  0  0  0  0999 V2000
   -3.0188   -0.7272   -0.9614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0396   -0.5241    1.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879    0.8298   -0.3089 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580   -1.1969    0.5732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3792    1.0694   -0.5336 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952    1.0675    0.5080 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7087    0.2028    0.6270 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6999    2.1064   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736    0.0401    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143    2.2023   -0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -1.2400    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242    1.7213    1.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086    0.0976   -1.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459    0.2361   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132   -2.3318    0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1604   -2.3522   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198   -0.8831   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   -2.1694   -0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8410   -0.0893   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2643    1.9407    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382    0.3550    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304    3.0761   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644    1.7773   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225    2.6586   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5336    2.8294    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964    2.2985    1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708    0.9709    2.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106    2.4035    2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538   -0.0236   -2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381   -0.8944   -1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5017    0.6135   -2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3548    1.2395   -0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918   -2.9902    1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1033   -2.0150    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452   -2.9076   -0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5687   -3.3562   -0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818   -3.0376   -0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1328    1.3283   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1683    2.0920   -0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7591    2.8994    0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5252    1.5139    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 19  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  1  0  0  0
  7 21  1  1  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 16  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 18 37  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5983

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
26
8
35
19
34
21
12
24
11
13
10
27
32
29
22
7
17
9
6
18
31
28
25
33
16
23
14
20
15
4
3
5
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.23
10 0.27
11 0.1
13 0.27
14 -0.15
15 0.37
16 -0.15
17 0.08
18 -0.15
19 0.78
2 -0.57
20 0.3
3 -0.81
32 0.15
36 0.15
37 0.15
38 0.37
4 -0.84
5 -0.73
6 0.14
7 0.64
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 cation
1 4 cation
1 5 donor
5 3 6 7 8 10 rings
5 4 6 7 9 11 rings
6 9 11 14 16 17 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
0000175F0000001A

>  <PUBCHEM_MMFF94_ENERGY>
80.6359

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.924

>  <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17677317420657092768
10411042 1 17545880426215383671
10465860 228 18408601457138840933
11796584 16 13254796820164305685
12035759 4 18270414793105757340
12644460 14 18113616768257169826
12788726 201 17988373572328637840
13140716 1 18338220639819131986
13380535 21 18262517125337131898
14178342 30 17978488043339367506
14289901 80 15141228966862078973
14790565 3 18261965162079268548
15238133 3 18058165021330346457
1601671 61 18333453123093876932
16752209 62 17632302211824640713
16945 1 18335415820422088578
17834072 14 10375605754057588159
18186145 218 17703507796125400995
19784866 9 18338797810656605451
19862831 5 17917999407390166137
20233049 118 18202844370208052496
20626108 58 11959731512658216343
20739085 24 18261681350407512276
212847 35 18341889650355091689
21501502 16 18266165300501910055
21503847 285 18260546676077526417
21864079 5 18338793519979235685
22854114 111 18333725844821431278
25 1 18261108629756842446
2637199 183 18336273413162703078
2748010 2 17977641153303748606
350125 39 18265049141723092204
474 4 18408318870319332621
4990 188 18060425741305542510
5104073 3 18334573530106443395
543358 83 18411420583530343700
633830 44 18413670227302114925
7226269 152 18130786793740488216
74978 22 17702100472407051563
76465 3 10663831753579681189
7832392 63 18338512057692033836
8272917 22 18339364054908120775

>  <PUBCHEM_SHAPE_MULTIPOLES>
384.91
8.25
2.64
1.16
9.73
0.32
0.15
-3.51
-0.79
-0.87
0.15
-0.58
-0.24
-0.65

>  <PUBCHEM_SHAPE_SELFOVERLAP>
824.979

>  <PUBCHEM_SHAPE_VOLUME>
215.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
