5507642
  -OEChem-04262412413D

 38 40  0     0  0  0  0  0  0999 V2000
   -5.6733    3.2256   -0.8795 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719    1.5647    0.5281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9910   -2.8012   -0.3693 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -2.0759   -0.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279   -0.5783    0.0653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804   -2.3837   -0.0660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6980   -0.1056    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775   -0.1669    0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3024    0.3796    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -1.9706   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623   -1.6106    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9845    1.1805   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7052   -0.9473    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1149    0.6832    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3037    1.6337   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0242   -0.4941    0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912    0.2552    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235    0.7962    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9417    0.7382    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5202    1.1172    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2867   -0.5028   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067    1.6298    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6327   -0.8620   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2526    1.2706    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6155    0.0247   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -3.3836   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376    1.8333   -0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5263   -1.9241    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505    1.7551    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8162   -1.1381    0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254   -0.7560    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3554    1.1372    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250    2.1864    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5664   -1.2162   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6396    2.6033    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9167   -1.8288   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0182    1.9608    0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6636   -0.2542   -0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
 22 24  2  0  0  0  0
 22 35  1  0  0  0  0
 23 25  2  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5507642

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.18
10 0.69
11 0.62
12 -0.15
13 -0.15
14 -0.15
15 0.18
16 -0.15
17 -0.15
18 -0.15
19 0.03
2 -0.57
20 -0.18
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.57
5 -0.24
6 -0.49
7 0.12
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
6 19 21 22 23 24 25 rings
6 5 6 8 9 10 11 rings
6 7 12 13 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00540A3A00000001

> <PUBCHEM_MMFF94_ENERGY>
101.3381

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18261393394773525656
100830 39 18410293601260496697
10165383 225 18343023273304157777
10411042 1 17905327687175483899
11315181 36 17275388737056497592
11524674 6 17346598590370719087
11578080 2 17024572409826627959
11719270 70 18060137618664138438
12236239 1 17967813868904140512
12293681 160 17988358179070637497
12838862 33 18339062848545956953
13533116 47 17346321462918892878
14251752 14 18410009931839931776
14856354 85 16298394577889080331
14933364 13 18408887343358395800
15021287 119 17530970215133911309
15183329 4 18201443562788092970
15849732 13 18259705609748692148
15927050 60 18408601478514659330
17780758 139 11602821268839895989
18608769 82 18339927121232191907
19611394 137 17823995617956118171
20281389 69 18408040723568119856
20621476 66 18408888446932771924
21033648 144 18042679504397663605
21236236 1 18270679887003646999
21267235 1 18337396045259115275
21279426 13 18342181020820369006
21756936 100 18412537722168100535
21859007 373 18335135337456645676
23402539 116 18343298210533366388
23559900 14 18130782412847316576
2838139 119 18413102879128128461
3004659 81 18409451397824897688
335352 9 18412826914557476748
350125 39 18410010996801936520
3545911 37 18412546517944546266
4073 2 18115592681627513218
5104073 3 18115313255196871473
59755656 215 18341052930659462526
59755656 520 17385441054883222018
6669772 16 17988932136698801695
7226269 152 18202284701641274569

> <PUBCHEM_SHAPE_MULTIPOLES>
488.79
20.53
2.55
0.73
21.16
0.1
0.02
-9.01
0.63
-3.27
0.44
-0.1
-0.12
1.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
1060.954

> <PUBCHEM_SHAPE_VOLUME>
264.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$