6339367
  -OEChem-05132408023D

 36 37  0     0  0  0  0  0  0999 V2000
   -2.0392    0.4550   -2.7576 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1819    0.7077    2.7142 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103   -1.1098    0.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1934    0.4499    0.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8057    3.5333   -0.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047   -0.3782    0.0091 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690    1.9456   -0.0267 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4717   -1.7608    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426   -2.4986   -1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039   -1.7720    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525   -2.4463    1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105   -0.1943    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9755    0.6456    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845    1.2299   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467    2.3547   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263    1.5124   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660    0.5301   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6658   -0.0264   -1.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284    0.0846    1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6805   -0.9835   -1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7431   -0.8724    1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2191   -1.4065    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658   -1.9401   -2.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218   -3.4809   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -2.6933   -1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4657   -1.4057    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587   -1.4108   -0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3176   -2.8291    0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801   -2.6551    1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433   -3.4178    1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709   -1.8443    2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627    2.6885   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769    2.5414   -0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0631   -1.4106   -2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1741   -1.2138    2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0089   -2.1520    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6339367

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
12 0.62
13 0.69
14 0.03
15 0.62
16 -0.18
17 0.03
18 0.18
19 0.18
2 -0.18
20 -0.15
21 -0.15
22 -0.15
3 -0.57
32 0.37
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.57
5 -0.57
6 -0.42
7 -0.49
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
4 8 9 10 11 hydrophobe
6 17 18 19 20 21 22 rings
6 6 7 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0060BB2700000001

> <PUBCHEM_MMFF94_ENERGY>
93.3351

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17676205805410387627
10764073 3 13949246603536926753
10967382 1 18338234981009708384
11578080 2 17677046828779390356
11582403 64 16095367690046870645
12236239 1 17775007933678748749
12363563 72 18261109617356805642
12553582 1 18339647724354799734
12596599 1 18129958762236307427
12788726 201 17763445228350689956
13009979 54 17846509105538942026
13140716 1 18050566549583563624
13224815 77 18272083868657074122
13911987 19 18115599274112259812
13965767 371 17055318070511891353
14787075 74 18260276265353470394
14844126 61 16893699546401566786
15375462 189 17917713564837767609
16945 1 18338234976303589780
1813 80 18201171952871343494
18927931 339 18049445834114301238
200 152 18272365404153463703
20645477 70 18338504331283355855
22112679 90 16987997336012211165
2255824 54 18196941178135820324
23184049 29 18048313349842550714
2334 1 18338234860497617896
23402539 116 18267298738730283402
23419403 2 14571735780899496673
23526113 38 17895183394362873201
23559900 14 16733252504499925410
23598291 2 17988094300173790263
23728640 28 16967438302160020875
238 59 17903035075706034663
2748010 2 18265889160196003196
6287921 2 17560251236041581631
6992083 37 17915472596736645017
7097593 13 18058748917707102609
77492 1 17775291620426687669
81228 2 17619614800917168592

> <PUBCHEM_SHAPE_MULTIPOLES>
428.92
7.14
2.8
1.81
0.14
0.98
-0.03
-3.41
0.24
2.27
-0.01
-2.13
-0.06
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
908.726

> <PUBCHEM_SHAPE_VOLUME>
240.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$