9567
  -OEChem-04242421023D

 30 32  0     0  0  0  0  0  0999 V2000
    1.7118    0.0061   -2.5364 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228   -2.0658    0.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3772    0.2362    0.2002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116    1.7993    0.0674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9204   -0.5907    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459    1.5311    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750   -0.8885    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919   -0.0168    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252    0.7412    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623   -1.6263    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6911    1.0288   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723    2.7278    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935   -0.1386   -1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469   -0.1386    1.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2197   -1.3262   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6345    0.0005   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661   -0.3855   -0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194   -0.3852    1.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291   -0.5088    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596   -2.6678    0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038    2.7357   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3024    2.6742    1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019    3.6607    0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297    2.0603   -0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9038   -0.0442    2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535   -2.1267   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6919    0.2353   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4339   -0.4845   -1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3357   -0.4811    2.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5978   -0.7009    0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  7  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 16  1  0  0  0  0
 11 24  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9567

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 -0.15
11 -0.15
12 0.06
13 0.18
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.24
30 0.15
4 -0.63
5 0.09
6 0.45
7 0.54
8 0.12
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0000255F00000001

> <PUBCHEM_MMFF94_ENERGY>
78.7338

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.326

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18187081758912118923
11132069 177 18412261714331186547
11543360 7 15864354700618483859
12236239 1 17748827393527078722
12403814 3 17458062625993837581
12553582 1 18408888425737348009
13134695 92 15719393928002955662
13140716 1 18338801238335991401
13538477 17 17967537908301564530
13862211 1 18410567405821216691
14115302 16 17894354409792723203
14252887 29 17632584837620276422
14289901 80 15554446275740598811
14386348 63 17989491805159323927
15196674 1 18410571833795030521
15375358 24 17917990555684030909
15536298 74 18269833275713517977
15848700 24 18272083915764324029
16752209 62 18334293145550369227
16945 1 18411422782928171649
17804303 29 18410009961989092377
19141452 34 17704071832911685911
19862831 5 17967540072811970894
200 152 16732980907995539728
20028762 73 18057887047027107207
20233049 118 18261112980257968100
20279233 1 17775005682578088495
20344682 1 17704073980331802924
204376 136 15841259450387243646
20600515 1 18341611533705378384
20645476 183 17458918131407102867
20905425 154 18054511305183229998
21033648 29 17060043831537953963
21267235 1 18410016559206805451
22854114 59 16343699937146812202
232386 152 18335983142098212445
2334 1 18122342647544503537
23366157 5 17898286357895131380
23402539 116 18343293760736355062
23532345 42 18343860035094612192
23557571 272 18130515119599415844
23559900 14 18342743966847984246
2748010 2 18193553591885600865
296302 2 15626221338113137267
3286 77 18261385719624639631
335352 9 18410853249011503293
4340502 62 15051732023402064095
43471831 8 18262794051859268866
474 4 13685140229636807098
5104073 3 18267870652501485355
5902787 121 18410290358438505281
69090 78 17346872368903139351
7364860 26 18127692853465779824
7495541 125 17749682899573015969
77492 1 17676492713879319824
81228 2 18057063318794671104
8272917 22 14620526592117537661
9709674 26 18122341547916694907

> <PUBCHEM_SHAPE_MULTIPOLES>
377.05
8.32
1.86
1.34
1.76
0.86
0.72
-2.25
-0.41
0.94
-0.22
-1.7
-0.09
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
823.943

> <PUBCHEM_SHAPE_VOLUME>
204.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$