1717870
  -OEChem-04272400513D

 31 32  0     0  0  0  0  0  0999 V2000
   -2.3743    1.0038    2.5656 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7936   -2.0568   -1.9422 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7767   -1.4459    1.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515    2.2152   -0.9105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    1.4784   -0.9794 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    0.3519    0.2647 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058    1.8018   -0.9165 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667   -0.0538    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183   -0.4680    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0092   -0.0203    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5160    1.4998   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960   -0.7785    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404    1.1286   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942   -0.5058    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9785    0.2961    1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7223   -1.0529   -0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875   -0.9579   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3051    0.5538    0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0490   -0.7952   -1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8403    0.0082   -0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9901   -2.2026   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413    0.8723    0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9826   -0.4692    1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790   -1.6552    1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934    2.6248   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7020   -0.5953   -1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9360    1.1779    1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4825   -1.2120   -2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8731    0.2090   -0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4101   -2.8321   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9075   -2.6138    0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  2  0  0  0  0
  5 13  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 21  2  0  0  0  0
 17 26  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1717870

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.44
11 0.69
12 -0.18
13 0.62
14 0.03
15 0.18
16 0.18
17 -0.29
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 -0.3
24 0.15
25 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.57
5 -0.57
6 -0.42
7 -0.49
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 21 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
6 14 15 16 18 19 20 rings
6 6 7 8 9 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
001A366E00000001

> <PUBCHEM_MMFF94_ENERGY>
54.123

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16515683347082742571
10369192 42 16085342356025379428
11370993 70 17275106119544932182
11471102 20 17967529107728919620
11578080 2 18054753356908747625
12107183 9 17126503648870992762
12236239 1 18342738525050450051
12553582 1 18114454570617049010
12596599 1 18338808895651133358
12633257 1 16773807999575473347
12670546 56 17632293454386070850
13140716 1 17823136898995042690
13533116 47 18271805760855407507
14115302 16 17917992793256737266
14739800 52 17345745430189523576
15653759 3 15647330879208887625
15848702 151 18341616975529071654
16945 1 17894903044730761048
17349148 13 17846497041133842231
17357779 13 17822005381017840468
1813 80 18336556997612044990
18186145 218 17386000710728101714
19141452 34 18272647939765966366
19489759 90 16486975063842236875
19784866 140 17677050119172854882
200 152 18410569587321386889
20600515 1 16917067793532998377
20645477 70 18113335340683224630
21267235 1 18260554407155867723
21728266 224 17346306133552892399
22182313 1 17677033712397784404
23175994 123 17458068157669056701
23402539 116 16845285021847046305
23557571 272 15554181301870120872
23559900 14 17203317949111255442
2838139 119 18261385587093337181
3286 77 17774995804443230792
573450 72 17704354351032445915
633830 44 17822288015461569502
77492 1 18341890818649278875
9971528 1 18410852162331886856
9981440 41 17260173918590535544

> <PUBCHEM_SHAPE_MULTIPOLES>
408.34
9.6
2.02
1.63
4.14
0.68
-0.18
2.36
-0.52
0.23
0.41
-0.05
-0.56
-2.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
858.546

> <PUBCHEM_SHAPE_VOLUME>
229.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$