4020
  -OEChem-05132410573D

 33 36  0     1  0  0  0  0  0999 V2000
    5.5137   -0.4561   -1.0735 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2480    0.2613    2.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998    1.3748    0.2807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750    2.0860   -0.8240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537    0.2229    0.8819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1105   -0.8704    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694    1.1011   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    2.7782    0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1921   -0.3265   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731    0.0534    0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113    3.2762   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0450   -2.2372    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068   -1.0875   -0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5463    0.0459   -0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -0.0970    1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0629   -3.0337    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1298   -2.4654   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565   -0.1112   -1.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278   -0.2538    0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -0.2610   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336    3.1335    0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558    3.1000    1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161    4.0123    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405    3.7372   -1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2332   -2.6865    1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0263   -0.6478   -1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868    1.0362    2.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525    0.1595   -1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419   -0.0977    2.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -4.1107    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9042   -3.1134   -1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517   -0.1154   -2.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4289   -0.3702    1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  5  1  0  0  0  0
  2 27  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4020

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 -0.14
11 0.25
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 0.18
25 0.15
26 0.15
27 0.4
28 0.15
29 0.15
3 -0.79
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.7
5 0.94
6 -0.14
7 0.41
8 0.37
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 2 donor
3 3 4 7 cation
5 3 4 7 8 11 rings
5 3 5 6 7 9 rings
6 10 14 15 18 19 20 rings
6 6 9 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00000FB400000001

> <PUBCHEM_MMFF94_ENERGY>
73.7204

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.897

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 16900804714967433715
11578080 2 17845651589738669337
11640471 11 17677335996200717932
11833330 49 18335693987852228517
12173636 292 18193264204988560445
12236239 1 17603864477174243036
12363563 72 18197498630409842159
12500047 106 18266458716098957790
12553582 1 18336541737234909771
12714826 92 18201721768835989090
12788726 201 18333729121860626243
13009979 54 17751611330766664794
13583140 156 17916565580726398178
13681431 1 17908143535698947905
14790565 3 18338238168235177661
14817 1 16233148385138457889
15475509 8 18343020017428914055
15906896 17 18041573442116306609
16752209 62 18334562534636957835
16945 1 18408597067750738891
17357779 13 17986938821101688471
1813 80 18125456434156620287
18785283 64 16968867658923759921
20645476 183 18187647929716329469
20693207 138 17988926686896186376
20871999 31 18411696582455452717
21285901 2 18273498974882733167
21524375 3 17825669941382976521
21756936 100 17313968320022743620
22620623 9 18272925021006463933
23352939 185 18126859419367183105
23402539 116 18410008831922044414
23419403 2 17416667215287224425
23557571 272 18270669969992615656
23559900 14 18272081644660392082
2748010 2 17904461250136182315
298252 57 18044377123621244665
4921388 177 18271254832752746668
559249 180 18191302672778075378
5845 1 10811919606057635969
5895379 119 14208917851887895591
59755656 520 17842292375303934880
7364860 26 17474945910347709377
77492 1 17531515504123288672
81228 2 18412832403784066033
84936 31 17126198375132159585
9709674 26 18271250426396402302

> <PUBCHEM_SHAPE_MULTIPOLES>
397.63
7.02
3.05
1.36
9.84
1.11
0.35
-2.62
-2.88
-4.32
-0.26
0.66
-0.01
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
884.084

> <PUBCHEM_SHAPE_VOLUME>
215.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$