5720363
  -OEChem-04252408233D

 31 32  0     0  0  0  0  0  0999 V2000
   -2.0845   -1.5991   -2.1190 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6977   -1.6878    1.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3338    2.3471   -0.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966    1.6612   -0.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5624    0.2991    0.3532 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843    1.9545   -0.4783 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1643   -0.0871    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260   -0.5885    0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191   -0.1532    0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029    1.5800   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933   -0.8648    0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0773    1.2384   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000   -0.5203    0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4524   -0.8907   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9161   -0.8118   -0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973    0.1134    1.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2530   -0.4639   -1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3342    0.4613    1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9621    0.1728    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8714   -2.1607   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637    0.7091    0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9212   -0.7775    1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655   -1.8460    1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615    2.8742   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5196   -0.3542   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228    0.3452    2.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7576   -0.6813   -1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8863    0.9572    2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0031    0.4439   -0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2579   -2.6398   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361   -2.7415    0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  2  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 20  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5720363

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
8
2
4
3
5
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.69
11 -0.18
12 0.62
13 0.03
14 -0.29
15 0.18
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.3
23 0.15
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.57
5 -0.42
6 -0.49
7 0.03
8 0.62
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0057492B00000001

> <PUBCHEM_MMFF94_ENERGY>
51.8583

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16805320011723364387
10369192 42 16738077346549742380
10906281 52 18189905378340735640
11370993 70 16773799190360354231
11471102 20 18187080688985220760
11578080 2 17913736583999454713
11796584 16 16845576413476177406
12236239 1 18273496784665332099
12553582 1 18261948557809054898
12670546 56 17561360664811439242
13140716 1 18042686281238702810
13583140 156 15267048260040592474
14115302 16 17489872643667002234
14739800 52 12757436128574551158
15536298 74 18410011069842916792
15653759 3 16081081615170577785
15848702 151 18272938184939106414
16945 1 18114172047356698386
17357779 13 18041273292558638724
1813 80 18339370660625708214
18186145 218 17749386005109889474
19141452 34 18060136526982718358
19422 9 18200875179110354287
19489759 90 15841552942492635531
19784866 140 17968380018529440082
200 152 18342172267529229097
20612939 158 18334580165525193780
20645477 70 18334291002530435046
21267235 1 18335711524541029139
21728266 224 16844998100630265215
22182313 1 17968360304582143748
23175994 123 17894354375944713941
23557571 272 14836140826851513688
23559900 14 18335424629737811208
23598291 2 18270954751993716087
2871803 45 18040996211549587008
29717793 49 18273491278311569453
3286 77 17418084438567521962
5104073 3 18261957461154707017
573450 72 17346598569212197963
633830 44 18186517739042115034
77492 1 18272646879225107051
9971528 1 18342173363162569096
9981440 41 17190645196816843969

> <PUBCHEM_SHAPE_MULTIPOLES>
385.89
9.85
1.97
1.33
1.5
0.21
-0.11
-2.41
-0.09
1.9
-0.75
-0.88
-0.36
-1.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
818.66

> <PUBCHEM_SHAPE_VOLUME>
214.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$