69639586
  -OEChem-05062423313D

 27 28  0     1  0  0  0  0  0999 V2000
   -4.1795   -2.0985   -0.1290 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    1.8939   -0.4067 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647   -0.6088    0.7801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034    2.0888   -0.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355   -1.3369   -1.3039 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -0.0599   -0.5720 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4977   -0.9760    0.3506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7664   -0.0683   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800    1.4168   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889    1.2204    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841   -0.5843    1.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744   -1.1099   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9833   -0.9487   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054    1.5243    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151   -0.8293   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4266    0.4766    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8759   -0.2654   -1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606   -2.0135    0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723    3.0775    0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473    0.4235    2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2345   -0.6525    2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.2677    2.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3494   -2.1132   -0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192    2.5313    0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4716    0.6847    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081   -1.6605   -1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1837   -1.3526   -1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69639586

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
14
2
5
8
12
11
13
10
4
15
6
9
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 0.12
12 -0.15
13 0.57
14 -0.15
15 0.18
16 -0.15
19 0.37
2 -0.57
23 0.15
24 0.15
25 0.15
26 0.37
27 0.37
3 -0.57
4 -0.55
5 -0.8
6 0.2
7 0.06
8 -0.14
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
5 4 6 8 9 10 rings
6 8 10 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
9

> <PUBCHEM_CONFORMER_ID>
04269DA200000001

> <PUBCHEM_MMFF94_ENERGY>
44.0211

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.61

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18267322966392445662
11132069 177 18339641135684732248
11769659 78 18408321111912446591
11806522 49 18334573594114246550
12032990 46 18341336625643810559
12251169 10 18340210691799177249
12932764 1 17748822986706062213
13140716 1 18412263921939452921
13221675 6 18261678060509822011
13296908 3 18408600387923982351
13581323 91 17632291289580238903
14178342 30 18266729199632184379
15375462 189 17967813795351600699
15536298 74 18341333374606787884
16945 1 18265049124463893845
17804303 29 18130510742837603135
19422 9 18410299133293892295
200 152 16370722582935952418
20559304 39 18269836582874999037
20645477 70 18264763441089503647
20871998 184 18131066005000057543
20871998 22 18342179951062353806
21267235 1 18410583906584310527
21501502 16 18410580621234937973
21501925 9 18411974801730784711
21634736 98 18262523718027256054
22112679 90 18341343240183661561
22445834 79 18187644635719032779
2255824 54 17968101962108774350
23175994 123 16630247991983780858
232386 152 18410579478646731647
2334 1 18338236080336927821
23402539 116 18335129848725713658
23463225 33 18411140242361728261
23559900 14 18127410051913575158
2748010 2 18410847776658808637
34934 24 18116425942993344881
449060 23 18410014303742261566
5104073 3 18412544322889211281
5902787 121 18335133198203865370
7364860 26 18199185268477856568
74978 22 18335697217994487989
77492 1 17677340406936835102

> <PUBCHEM_SHAPE_MULTIPOLES>
309.44
6.38
2.09
1
1.17
0.48
-0.27
-3.32
0.06
0.65
0.18
-0.67
-0.26
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
659.886

> <PUBCHEM_SHAPE_VOLUME>
174.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$