43578938
  -OEChem-06192423213D

 29 29  0     0  0  0  0  0  0999 V2000
    5.0073    0.7341   -0.8608 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8087   -0.6779   -1.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3021   -1.2432   -0.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   -0.1215    0.5328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7763    0.5041    0.3268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728   -0.1298    0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682    1.1311    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603   -1.3899    0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6904    1.1156    0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971   -1.3541    0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7430   -0.1486   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7109   -0.1896    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    1.1238   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0999    0.6461   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125   -0.1343    1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251    2.0268    0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5176    1.2047   -0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919   -1.4805   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129   -2.2851    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548    2.0038    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614    1.1535    1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701   -1.3830    1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816   -2.2349    0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6041    0.9387    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101    1.6987    0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    1.6948   -1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182    1.6791   -0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8305    0.4331    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2458   -0.0352   -1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43578938

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
40
5
43
14
11
32
39
54
45
50
30
9
26
12
36
41
15
34
46
2
47
35
52
22
24
23
8
10
29
16
20
3
42
37
7
18
17
49
4
33
48
21
13
44
38
51
6
25
31
27
53
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.29
10 0.3
11 0.57
12 0.57
13 0.35
14 0.3
2 -0.57
24 0.37
3 -0.57
4 -0.66
5 -0.73
6 0.06
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 5 donor
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0298F63A00000001

> <PUBCHEM_MMFF94_ENERGY>
23.045

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18201715171950670000
11471102 20 18409446968568974913
124424 183 13398631658354535979
13760787 5 18260539000855060171
14911166 2 18342740732083495320
14943859 89 16298383586930372664
14993402 34 17846780719296809149
15048467 5 17894349956576503165
15242433 33 18272934920605459134
15775835 57 18409448093897937671
16945 1 18261380144340364619
17834072 33 18271802458552960685
17834072 8 17704352161063426549
17834076 25 18334297582626197316
18186145 218 18040994042459421998
187816 3 18343871021700154616
19026448 4 15574704760149508787
200 152 17846503642920458504
20201158 50 18342463664265378786
20645476 183 17894912992118098922
20645477 56 16732986448461153566
20645477 70 18339645538348548774
20871999 31 18268427004531175199
21119208 17 17704355476271575484
21293036 1 18407759252622242632
21501925 9 9511462234074883929
21637258 2 14764350393012555572
22485316 2 17275383218313594332
23402539 116 18412822508480167660
23402655 69 18342458123130014404
23557571 272 18264505046823819390
23559900 14 16486969635604773256
25 1 18260544537083638218
2748010 2 17834954548554264016
293599 30 18408325488373637185
4047638 21 17603307042111810672
42 15 10447931667608381124
449060 62 18333732394572620274
465052 167 11527941292203041629
4990 188 18131072632044794319

> <PUBCHEM_SHAPE_MULTIPOLES>
268.28
9
1.38
0.94
0.55
0.23
-0.12
-2.88
-2.87
-0.48
0.12
0.09
0.03
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
522.431

> <PUBCHEM_SHAPE_VOLUME>
162.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
