54675776
 OpenBabel05082101323D

 56 59  0  0  1  0  0  0  0  0999 V2000
    1.8823    0.7647    2.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805   -2.1752   -0.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782    2.6455    1.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2106    2.3352    1.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584    2.4445   -0.8111 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997   -1.3851   -1.8620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8753    2.8137   -1.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824    1.3689   -2.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745   -2.7286   -0.5414 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5947    1.1897   -0.2941 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554   -0.9365    1.1620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2332   -0.5730    1.4744 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0375   -1.3989    1.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944    0.5625    1.4048 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4394   -1.2798   -0.3349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3181   -1.4283    0.7252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9115    0.7224    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597    1.4209    1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7616    1.1217    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847   -0.5663    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443   -0.7863   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279    1.3023   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227    0.5026   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0726    0.7434   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9142   -2.4503    1.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6707   -1.0761   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3530   -3.0385   -1.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058   -3.3867    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0719    1.5151   -1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.0619   -1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6409   -0.3022   -0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3439    0.9966   -1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647   -1.4403    1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841   -0.2656    2.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1755   -1.3201    2.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1071   -2.4702    1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266   -0.7892   -0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349   -3.0113    2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5119   -3.2146    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403   -1.9593    2.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9841    1.7121    2.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3629   -2.6638   -0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9418   -2.0920    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253   -2.2860   -2.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240   -3.2602   -2.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722   -3.9617   -2.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029   -3.0081   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3936   -3.4030    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076   -4.4495   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    2.7807    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333    2.6661   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6263   -0.7162   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1132    1.5930   -1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5773    0.9158    0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4714    1.5641   -0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6864    3.1653   -1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  1  0  0  0  0
  4 50  1  0  0  0  0
  5 22  1  0  0  0  0
  5 51  1  0  0  0  0
  6 21  2  0  0  0  0
  7 29  1  0  0  0  0
  7 56  1  0  0  0  0
  8 30  2  0  0  0  0
  9 15  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 30  1  0  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  1  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 34  1  1  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14  1  1  1  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
 15 37  1  6  0  0  0
 16  2  1  6  0  0  0
 16 20  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 20 26  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 30  1  0  0  0  0
 24 29  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 31  2  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
54675776

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.68
10 -0.8
12 0.14
14 0.48
15 0.33
16 0.42
17 -0.12
18 0.49
19 -0.06
2 -0.68
20 -0.14
21 0.49
22 0.05
23 0.03
24 0.03
26 -0.15
27 0.27
28 0.27
29 0.08
3 -0.57
30 0.62
31 -0.15
32 -0.15
4 -0.53
41 0.4
42 0.4
43 0.15
5 -0.53
50 0.45
51 0.45
52 0.15
53 0.15
54 0.37
55 0.37
56 0.45
6 -0.57
7 -0.53
8 -0.57
9 -0.81

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 1 donor
1 10 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 donor
1 5 donor
1 6 acceptor
1 7 donor
1 8 acceptor
1 9 cation
6 11 12 13 14 17 18 rings
6 11 14 15 19 21 23 rings
6 12 16 17 20 22 24 rings
6 20 24 26 29 31 32 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
32

>  <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>
168

>  <PUBCHEM_CONFORMER_ID>
0342494000000005

>  <PUBCHEM_MMFF94_ENERGY>
121.9268

>  <PUBCHEM_FEATURE_SELFOVERLAP>
81.328

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18041274383876055053
10764073 3 17184700799397482354
10930396 42 18056731357885541344
11370993 70 18334299759905649846
11640471 11 16153714236151092547
11796584 16 15840966924823814277
11961588 58 18041276651275681613
12236239 1 16153699964011658809
12788726 201 17201093473726793393
13224815 77 18410847746883856457
13383661 66 16699486665778848175
13402501 40 18412260679154546821
13617811 41 17967526879622491477
13726171 33 18115886233224636969
13911987 19 18057902409987195092
13944108 23 17040905475112576485
13965767 371 15792002329868843543
14068700 675 17907289962863788530
14659021 117 16181867965926285311
14747281 78 17987525819004865381
15163728 17 17386308552809853198
15324884 4 17980484782098378426
15635459 17 18342735226183276715
15664445 248 18261111880710132005
17492 54 18059587922552095886
1813 80 14979666672278490547
18608769 82 18188214303703139379
20691752 17 17168705198794259805
20775438 99 17914300629459700255
20775530 9 15122118196198430332
21285901 2 18335692815864032557
21756936 100 12471221096754601902
22149856 69 15358553926501074529
22182313 1 18197777915021453152
22393880 68 17916859244034363247
23557571 272 17896047696781699571
23559900 14 18195233430361308331
238 59 18202563964715011318
2838139 119 17458350788166433572
3298306 158 18341045302233146150
3323516 105 18272644641431010213
3472631 163 17458062690085894973
3493558 16 15724763070735168164
4280585 95 17691691087186090758
44802255 64 17902542568518751854
460360 51 18263926523497961321
46194498 28 18339927146426930893
474 4 14851607699753215640
57527295 17 17988631957719257905
57527585 103 17184232390386363123
6669772 16 17845074325402411858
70251023 43 17417540098528338390
7808743 9 17894347804554969637
9981440 41 17894917364299796394

>  <PUBCHEM_SHAPE_MULTIPOLES>
601.63
9.86
3.28
1.97
4.1
1.2
0.25
-3.41
-5.27
-0.72
-0.49
-1.06
0.1
1.67

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1333.656

>  <PUBCHEM_SHAPE_VOLUME>
315.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
