66553420
  -OEChem-04192423193D

 38 41  0     0  0  0  0  0  0999 V2000
   -3.6261   -2.1826   -0.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6889    0.3702    0.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001    2.2603    0.1893 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5429   -1.4654   -0.1318 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362    0.8407    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8623   -0.3496   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894   -0.1626   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969    1.1583    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0839    0.3282    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703    2.0418    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091   -1.0659   -0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276   -1.2779   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949    1.2989    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8065   -1.0978   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3381    0.1847    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572    3.6054    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3330    0.9135    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093   -1.9029   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4420    0.0685   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2823   -1.3251   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074   -2.8034    1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3384    0.5626   -1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684    2.9436    0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186   -2.2810   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587    2.2785    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0311    4.3652    0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722    3.8525   -0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3578    3.7031    1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4588    1.9866    0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8942   -2.9779   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4431    0.4909   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1624   -1.9602   -0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6645   -3.6458    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5530   -2.0988    1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1264   -3.1818    1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4086    0.6898   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1959   -0.3095   -1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9590    1.4626   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 21  1  0  0  0  0
  2 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 17  2  0  0  0  0
 10 23  1  0  0  0  0
 11 18  2  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66553420

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 -0.05
11 0.18
12 -0.15
13 -0.15
14 0.08
15 0.08
16 0.37
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.28
22 0.28
23 0.15
24 0.15
25 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
4 -0.63
5 -0.01
6 0.35
7 0.09
8 0.1
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 cation
1 4 acceptor
5 4 5 6 9 11 rings
6 3 5 6 7 8 10 rings
6 7 8 12 13 14 15 rings
6 9 11 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
03F7864C00000001

> <PUBCHEM_MMFF94_ENERGY>
105.856

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.818

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18125701411318901962
10411042 1 18339082712938532003
10616163 171 18341052909052977894
10622 236 16910580859925132911
10906281 52 18200327519799890317
10967382 1 18411981351450351076
11045515 52 18113618980071011900
12011746 2 18341044138661019045
12107183 9 17472133978242926778
12236239 1 17748827397537248266
12553582 1 18337943515765111115
12788726 201 18265326214363385425
13140716 1 18341057375592060721
13540713 4 18118955035408598129
13544653 18 18408610283354604506
138480 1 15096774161068175320
13862211 1 18341325613310629862
14787075 74 18188494700189046546
14790565 3 17764313838411068689
15099037 51 18410006620578343717
15196674 1 18410856598542512514
15352361 1 18411701006044764514
15927050 60 17405712957513600196
16087824 20 18267023848213400245
17492 89 18052253183515554855
17980427 23 17203337710556867577
19141452 34 18272653450314216231
19591789 44 18339924925955114798
200 152 17918268749416464629
20510252 161 18128255588828903648
21029758 11 18341889684535676769
21236236 1 18199467671484261097
21267235 1 18411991234407670918
21279426 13 18194397784639644469
21421861 104 17971754372243552490
221490 88 18264211494309031403
23402539 116 18343294872979962494
23557571 272 18201160936528363140
23559900 14 18411131463622843432
26918003 58 18335417963262674610
2871803 45 18336825295491759166
3004659 81 18187362121581769278
335352 9 18411418402283115085
34934 24 18410286995758745639
3545911 37 18409449180630256023
3886686 26 17183595734725275682
4214541 1 18411138004615032700
4921388 177 16298677186779316499
5104073 3 18413108368407608586
5283173 99 18189044305284155261
59755656 215 18337955571949801446
9709674 26 18198629826390993502

> <PUBCHEM_SHAPE_MULTIPOLES>
431.05
10.92
2.92
0.74
2.63
1
-0.02
-4.55
-1.21
-1.62
0.58
-0.55
-0.1
0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
965.091

> <PUBCHEM_SHAPE_VOLUME>
231.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$