53301250
  -OEChem-04192414593D

 47 50  0     1  0  0  0  0  0999 V2000
   -5.7327    1.9957    0.5347 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6980   -2.3056    0.5642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212   -2.3429    2.6076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927   -0.1852   -3.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1701    3.6576   -0.5008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114   -1.3484   -1.6012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877   -0.8172    0.8756 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8641   -1.3766   -0.3543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2286   -0.4363    1.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125   -0.5275   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933    0.3655    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215   -0.0079    0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7654   -1.9046    1.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478    0.6130   -0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743   -0.3255   -1.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0210   -0.2750   -1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322    0.7654    1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041    1.2256    1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673   -2.4223   -2.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406    1.7250   -1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1378    0.5159   -1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3427    1.0317    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    2.3279    1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    2.5834   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5814   -3.3419    1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497   -3.6719   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255    4.4821    0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1645   -2.4167   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912   -1.2981    2.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9733    0.3627    2.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841   -0.6754   -2.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809    1.1522    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981    1.0425    2.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920   -3.3730   -2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2197   -2.2977   -3.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -2.4385   -2.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165    1.9293   -2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8515    0.7205   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    2.9393    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982   -4.2323    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348   -2.9992    1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0088   -3.9970   -1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272   -2.7856   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2412   -4.4630    0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7898    4.9539    1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    3.9315    1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2203    5.2880    0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 13  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  2  0  0  0  0
  4 15  2  0  0  0  0
  5 24  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 31  1  0  0  0  0
 17 22  2  0  0  0  0
 17 32  1  0  0  0  0
 18 23  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 24  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301250

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 -0.14
11 -0.14
12 -0.14
13 0.66
14 0.09
15 0.54
16 -0.15
17 -0.15
18 -0.15
19 0.3
2 -0.43
20 -0.15
21 -0.15
22 0.18
23 -0.15
24 0.08
25 0.28
27 0.28
3 -0.57
31 0.15
32 0.15
33 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
5 -0.36
6 -0.66
7 0.2
8 0.44
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 7 8 9 10 12 rings
6 10 12 16 17 21 22 rings
6 11 14 18 20 23 24 rings
6 6 7 8 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
1

> <PUBCHEM_CONFORMER_ID>
032D500200000001

> <PUBCHEM_MMFF94_ENERGY>
88.0879

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.827

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17248422119348063081
10948715 1 18268149936243371717
11578080 2 17679620858740953537
11582403 64 18270683206802077916
11640471 11 18195506285618061769
11725454 13 18197506322701400861
12173636 292 17758956313506323728
12788726 201 17108456187439287938
12930653 34 18116438239838154731
13132413 78 17829332375928250553
13134695 92 18191586345975668615
13590594 115 17977105660934242017
14713325 29 17340134741899286228
14955137 171 18121227484861183499
15163728 17 18190473842019679133
15238133 3 17686639952305766321
15463212 79 17910662499611126496
16945 1 18335701615714055362
17980427 23 17416095340534017451
17980427 26 18338506538933475948
1813 80 17982453693791508823
20600515 1 17983019942379806515
21304303 282 17693632111301705028
21756936 100 17975695313970392336
22121540 332 17170090591576283324
22907989 373 16838546363709053741
23352939 185 16881625959492944342
23419403 2 17242706741837329742
23559900 14 17023480638193759283
238 59 17773620332461142725
394222 165 18341609343324350467
5845 1 11413261250020266223
5895379 119 17484811411556871561
6823239 73 15792598274203884393
9981440 41 18121776394297151616

> <PUBCHEM_SHAPE_MULTIPOLES>
529.06
7.09
4.47
2.3
9.65
2.28
0.76
4.49
-0.63
-7.98
-0.57
-0.35
-1.27
-0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
1159.253

> <PUBCHEM_SHAPE_VOLUME>
290.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$