13769
 OpenBabel05082101303D

 46 49  0  0  1  0  0  0  0  0999 V2000
   -3.6667    0.8997    0.6478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4691   -0.1009    1.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5197   -0.3535    1.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -0.6237   -0.5424 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5412    0.5399   -0.0327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7834   -0.5319    0.0990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4643    0.8223   -0.1636 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0092    0.4615   -0.6008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1503    1.9009   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5482    1.9498    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2856   -1.9900   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217   -1.6690   -0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423   -0.9473   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949   -2.0832   -0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612    1.0821   -1.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697    0.7443   -2.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    1.5156    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1869   -1.4030    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4855   -0.1644    0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659   -1.2030    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074    1.2684    0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838   -0.1145    0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861   -0.5311   -1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178    0.4218    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6553   -0.6286    1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    2.1163   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4314    2.7125    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659    1.8936    1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062    2.9271    0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105   -2.7963   -0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164   -2.1734    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158   -2.5954    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311   -1.8722   -1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6601   -2.0621   -1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232   -3.0557   -0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6063    0.3685   -1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3299    2.0688   -1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072    1.0461   -2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    0.5693   -2.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867    0.1110   -2.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8153    1.7850   -2.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6084    2.5590   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5776   -2.2621    0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7707   -1.3400   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0075   -2.2167    0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5951    2.0718    1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2 19  2  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  1  0  0  0
  7 10  1  0  0  0  0
  7 15  1  6  0  0  0
  8 13  1  0  0  0  0
  8 16  1  6  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 18  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  2  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13769

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
13 -0.28
14 0.14
17 -0.29
18 0.06
19 0.66
2 -0.57
20 -0.14
21 -0.14
22 0.54
3 -0.57
42 0.15
45 0.15
46 0.15
7 0.28
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
6 1 6 7 12 18 19 rings
6 4 5 6 7 9 10 rings
6 4 5 8 11 13 14 rings
6 8 13 17 20 21 22 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
000035C900000001

>  <PUBCHEM_MMFF94_ENERGY>
61.9464

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.509

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18411141333578801007
11796584 16 16298102086321119355
12236239 1 17894634747299419828
12251169 10 18410005538272919690
12403259 415 18411696586961689204
12403814 3 18186240645654785045
12553582 1 18339374027827502597
12633257 1 18410015472046965859
12839892 36 18341885316395986490
13140716 1 18269272541841486273
13224815 77 18342177777771679919
13583140 156 17532071865412261374
13675066 3 18259702293928210229
14178342 30 18266183837675601120
14223421 5 18269837514935507068
14341114 176 18341612586488999354
14341114 328 17988646336626147896
14787075 74 18338230586989236858
14790565 3 17979646945675406508
15196674 1 18412544322878621879
15209294 21 17846504737926161763
15536298 74 18201727223317867654
15788980 27 17821723944606183829
16945 1 18268432330406114694
17349148 13 18187364345942305438
1813 80 17458350723335261286
18186145 218 18272655636283596156
19050596 39 18411140259583847243
19784866 240 15936410018038817610
19862831 5 9223229650167661118
200 152 18201143426225954231
20715895 44 18044646504471521773
20775438 99 12399714512839705113
21069387 34 16081374046244974016
21267235 1 18410020926592478846
21637258 2 15574982941714303514
21756936 100 17557691758652692448
21792934 111 18339368457819344353
21857420 4 13847627380512015403
22182313 1 18265897960446654719
23402539 116 18340474642976932975
23402655 69 9655577435352133352
23557571 272 18200888308888532502
23559900 14 18270113488423446134
2748010 2 18339087003309888503
2838139 119 14835253620496049138
296302 2 15554446301267588588
312423 11 16515696532395120765
3286 77 15502375646847943868
34934 24 18343017783803001879
350125 39 18412551990012508292
392239 28 18130784581357200480
465052 167 17603876623299662378
474 4 13758064242994771666
4990 188 11530476723061407658
5104073 3 18268431222193938883
58807428 26 18411415103284495186
59755656 215 18411142389930175294
633830 44 17632860858226132004
7064713 232 18202846564814768195
960060 61 8862944970070683106
9709674 26 18199183988482338878

>  <PUBCHEM_SHAPE_MULTIPOLES>
435.14
9.77
2.07
1.31
1.12
0.2
-0.3
0.75
4.9
-0.01
-0.26
-0.21
-0.21
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
940.467

>  <PUBCHEM_SHAPE_VOLUME>
234.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
