68706
  -OEChem-09292115543D

 35 37  0     0  0  0  0  0  0999 V2000
    5.8080    2.4810    0.2235 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2173   -4.2296   -0.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1119   -2.9461    1.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115   -0.0480   -0.1960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026    0.8171    0.0031 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -1.2495   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    0.0793   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023   -1.2994   -0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960    0.6601   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9895   -2.3514   -0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0340    0.3601   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901    1.2595   -1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736    0.6236    1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0636   -0.5491   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3092    1.6709    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268   -3.1819    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617    1.8223   -1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453    1.1866    1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3878   -0.1417   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6334    2.0782    0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2394    1.7861    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6727    1.1719    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9609   -2.1316   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935   -1.9626   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021   -3.0318   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7755    1.2956   -2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248    0.1595    1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9085   -1.5821   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301    2.4080    0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125    2.2859   -2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1615    1.1506    2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1977   -0.8466   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8560    3.1010    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7037    1.4892    0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4939   -4.7573    0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 16  1  0  0  0  0
  2 35  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 13 18  2  0  0  0  0
 13 27  1  0  0  0  0
 14 19  1  0  0  0  0
 14 28  1  0  0  0  0
 15 20  2  0  0  0  0
 15 29  1  0  0  0  0
 17 21  2  0  0  0  0
 17 30  1  0  0  0  0
 18 21  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  2  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68706

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
10 0.24
11 -0.02
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.66
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 -0.15
21 0.18
22 -0.15
23 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.5
4 0.59
5 -0.71
6 -0.18
7 0.23
8 -0.3
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 5 acceptor
3 2 3 16 anion
5 4 5 6 7 8 rings
6 11 14 15 19 20 22 rings
6 9 12 13 17 18 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00010C6200000002

> <PUBCHEM_MMFF94_ENERGY>
53.7682

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.581

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18187641371517533330
11405975 8 18122631557410316625
11963148 33 18264764545023407251
12107183 9 17621041954710585609
12236239 1 18114457972183823624
12592029 89 18409167701395534090
12633257 1 16371006359931023568
12644460 14 18337679589903615083
12788726 201 17469051411131425262
12930653 34 18336835298397381683
13140716 1 17980762959246995969
13540713 5 18201145560956939327
13631057 29 18127688443388824703
13955234 65 18337398123443116035
14466204 15 18411415133133124864
14739800 52 17845923044551260673
14790565 3 18338239391630872548
15927050 60 18341331197528543214
1813 80 17767410075754594079
18222031 100 8430323424066512916
18785283 64 18334573495720590258
19784866 170 18335422378621034189
19784866 9 18412823564572656640
200 152 12678916652770626724
20554085 129 18130491020564175416
20567600 347 18410858793165702110
20681677 155 18193554687434804680
20739085 24 18113898230639284644
21033648 144 17677890330555524981
21033648 29 18128529556261102440
21054139 6 18269827787198825799
212916 134 18270950367027396024
21421861 104 18191867829510581441
21524375 3 18341614862141151724
21756936 100 18196083559508909416
2255824 54 18264214608319076703
22950370 63 9079127660505648628
23366157 5 18189058603098122111
23402539 116 18059571459584195900
23558518 356 17693925698044141876
23559900 14 18055069861812284255
23598288 3 17610633286099490766
25147074 1 18201421568181890919
2916195 48 17916582180084342336
3411729 13 18411417276363444826
350125 39 18267870475638023444
3759504 43 18264489666608794126
394222 165 18412262809295062154
469060 322 18121801658038390299
474 4 18333735732031390493
5104073 3 18268159661077861793
5385378 56 18411424977139495368
5895379 119 16412397251888651161
59755656 215 18341900654008271078
59755656 520 18270958046159597428
633830 44 18343300392239732996
67856867 119 18340485552515585471
7364860 26 18269554948900336318
77188 2 17690844463058447750
7808743 9 18197495340807908008
81539 233 18408038511427704511
8272917 22 18335139756618893770
9841814 1 18045503006369570403
9981440 41 18336551615680497651
9999458 23 18335424534947837782

> <PUBCHEM_SHAPE_MULTIPOLES>
432.92
11.34
3.65
1.04
6.37
4.63
0.05
-10.7
1.14
-3.34
0.43
-0.81
0.04
-0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
940.813

> <PUBCHEM_SHAPE_VOLUME>
238

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$