71183
 OpenBabel05082101303D

 47 50  0  0  1  0  0  0  0  0999 V2000
   -5.0464   -0.5736    1.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212   -0.8470   -0.9503 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8927   -1.2498    1.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964   -2.6567    0.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062    1.2385   -0.3344 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8390    0.6711    1.0056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6920   -0.1302   -1.0303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6465   -0.5742    1.3426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1903   -1.0845    0.0458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3868    0.2126    0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3380   -0.6810   -1.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933   -0.8370   -0.4036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4891    2.1991   -1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6941    2.0530   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382   -1.0667   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787   -1.0432   -0.7879 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0766   -2.4054   -0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503    0.0993   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1521    0.6794   -1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1151    0.5239    1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520    1.7272   -0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149    1.5718    1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8334    2.1734    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9013    1.4526    1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4121    0.0326   -1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490   -1.2428    2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010   -2.1368   -0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338    1.0718    0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0238   -0.2172    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4922   -1.6668   -1.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9410   -0.0641   -2.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636   -1.8287    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5234    1.7477   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9852    2.4672   -2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3355    3.0849   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0865    2.3336   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4470    1.4823    0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4346    2.9443    0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -0.8717   -1.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995   -2.4462   -1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4151   -3.2090   -1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2520    0.3363   -2.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650    0.0839    1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623   -2.1046    0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6680    2.1949   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8311    1.9134    2.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4581    2.9876    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  1  0  0  0  0
  4 44  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  1  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  6  0  0  0
  8  9  1  0  0  0  0
  8 26  1  1  0  0  0
  9 27  1  6  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  1  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1   5   1
M  END
>  <PUBCHEM_COMPOUND_CID>
71183

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
59
16
42
40
60
28
36
26
55
35
10
44
52
57
23
7
50
31
29
27
54
33
32
12
5
43
51
56
19
37
49
22
45
20
39
46
34
53
17
18
48
4
15
41
25
13
38
30
6
47
1
14
9
11
58
21
8
3
24

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.3
12 0.28
13 0.5
14 0.5
15 0.66
16 0.2
17 0.28
18 -0.14
19 -0.15
2 -0.43
20 -0.15
21 -0.15
22 -0.15
23 -0.15
26 0.1
27 0.1
3 -0.57
4 -0.68
42 0.15
43 0.15
44 0.4
45 0.15
46 0.15
47 0.15
5 -1.01
6 0.6
7 0.6
8 -0.05
9 -0.05

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 cation
6 1 5 6 7 8 9 rings
6 18 19 20 21 22 23 rings
8 5 6 7 8 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <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>
0001160F00000010

>  <PUBCHEM_MMFF94_ENERGY>
96.0308

>  <PUBCHEM_FEATURE_SELFOVERLAP>
44.135

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18337673134546449411
10498660 4 18060414729183806368
10670039 82 18260558822799538828
11128504 68 16343706559981309304
11405975 8 18263643957309484531
11595378 159 17530676602431824716
12173636 292 18041839494361413591
12363563 72 8646499543759970460
12403259 415 18336554836747479727
12507560 40 18336268963961732215
12553582 1 16343703214227965083
12616971 3 18059571360625718591
12633257 1 16443342135095960764
12730499 353 18342188803369921338
128620 24 18411701001908059283
13009979 54 16699506165352123546
13224815 77 18186519890852372524
13583140 156 18338515214551492759
13914758 101 12829749857329985331
14251764 38 18266172842691387104
14289901 80 18187369830610481979
14341114 328 17168144576460308100
14848178 5 7997978955187604364
15183329 4 17346612876376060876
15239154 128 18059857268018870792
15961568 22 17967256424914781284
17349148 13 14562529587272686035
17844677 252 18337680719395422847
17868525 174 17975687291192275794
1813 80 17842282459084843838
18186145 218 17489868245662500750
18222031 100 11458690717507610536
193927 3 10809337815570105456
19862831 5 16415484869660262442
21033648 29 18410009940039794472
21728266 224 15502938665942907011
21864079 5 17560805389869948545
2215653 11 9439413397554550025
22393880 68 17989486346825453716
23227448 37 18198902698205195421
23557571 272 18186813469426776733
23559900 14 17968946279475248542
2637199 183 17561093535516152974
2838139 119 18200304567779886784
312423 11 18129673993182983866
341906 21 17385441012054634116
469060 322 18119246413994831055
474 4 18339079423193783524
4921388 177 14117511086588988661
497634 4 17131836521089309949
5104073 3 18334580092631783779
5281201 14 18341336591563588798
543368 44 17203327878901635433
633830 44 18335979762170369287
6442390 28 18338803432980272990
67856867 119 18343010074236712682
7808743 9 18120938571433489812
90127 26 18338243673807478159
960060 61 13110968643177576248

>  <PUBCHEM_SHAPE_MULTIPOLES>
444.87
11.82
2.41
1.41
0.93
0.03
-0.07
-4.74
-0.7
1.84
0.09
-0.12
-0.09
0.68

>  <PUBCHEM_SHAPE_SELFOVERLAP>
951.427

>  <PUBCHEM_SHAPE_VOLUME>
246.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
