70680820
  -OEChem-04242422003D

 37 39  0     0  0  0  0  0  0999 V2000
    5.0791    2.2915   -1.6713 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0394   -2.6862    1.7947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8930    2.2719    0.1109 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086   -1.7298    1.3560 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7377   -0.2123   -0.6291 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999    1.0237    0.1893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751   -1.2920   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499   -1.0986    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940   -0.2466   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464   -0.7867    0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965   -0.0306   -0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629   -1.9275    1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917   -2.5524   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6297   -0.4613   -0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042   -0.6044    0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8303    0.9237   -1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274   -2.7672   -1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0465   -1.7217   -1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6914    2.1724    0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8247    0.3497    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1885    1.1135   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8632    3.3486    0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775    4.6223    0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782   -2.2654    2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867   -3.3757   -0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4046    0.2901   -0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158    1.1249    0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057   -1.1943    1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346    1.5184   -1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516   -3.7482   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0862   -1.8904   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8813    0.4879    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    3.0815    1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407    3.5154    0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4972    4.4888    1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0452    5.4418    1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131    4.9176    0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 12  2  0  0  0  0
  3 19  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 20  2  0  0  0  0
 15 28  1  0  0  0  0
 16 21  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70680820

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
3
26
27
14
19
18
28
22
20
15
4
7
23
9
13
8
11
6
21
12
5
24
25
10
2
16
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.18
10 0.12
11 0.18
12 0.63
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.57
2 -0.57
20 -0.15
21 0.18
22 0.06
24 0.37
25 0.15
26 0.15
27 0.37
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
4 -0.55
5 -0.63
6 -0.55
7 0.09
8 0.36
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 23 hydrophobe
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 donor
6 10 11 15 16 20 21 rings
6 4 5 8 10 11 12 rings
6 7 9 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
27

> <PUBCHEM_CONFORMER_ID>
043680F400000001

> <PUBCHEM_MMFF94_ENERGY>
67.8194

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.702

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 15764964493144174000
10670039 82 18409738382907559244
10871710 139 18336553788960576101
10937287 8 17910963443838536057
11640471 11 18263648363782451841
12107183 9 17977940186333690498
12173636 292 18199739246571403965
12236239 1 18260820549057647079
12293681 160 18263071288103632403
12788726 201 18339083794974410723
13009979 54 18190998163205954826
13583140 156 17172369785276970129
13965767 371 17758683243533003317
14739800 52 18123454232747868504
14787075 74 17969784275272238603
15420108 30 17833820578372366456
15961568 22 17840010073213327536
17818456 19 18197489632964637738
20642791 35 18198619037628227065
20715895 44 16967726365896976017
20739085 24 17459198400040926332
21033650 10 18268455519599476380
21049683 271 18044933722325344263
21427221 339 17974561408096154394
21756936 100 18116459049102253524
21864079 5 18261404342608246080
22907989 373 18341596102341298597
235170 7 17346045566645673316
23557571 272 17917710214325511110
23558518 356 18265613178577857811
23559900 14 18042399317958399370
25147074 1 18259981562119834338
312425 83 18128277665440411788
38570 142 17898322479334618660
474 4 17967529069216684242
5048184 11 18267027150135499928
5895379 119 18413107234905539128
6034566 193 16156546707686447348
633830 44 18259988154409908926
7164475 11 18413666915877223470
7808743 9 18271244915399505889

> <PUBCHEM_SHAPE_MULTIPOLES>
448.52
9.36
4.36
1.35
8.09
5.09
0.08
3.11
-3.06
-5.55
1.26
0.78
-0.28
-3.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
968.135

> <PUBCHEM_SHAPE_VOLUME>
245.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$