56082230
  -OEChem-04232409583D

 41 42  0     0  0  0  0  0  0999 V2000
   -3.8134    1.4748    0.0375 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7575    1.3588    1.8022 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4212    1.4395   -0.2803 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6325    3.2250    0.6840 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8044    0.0951    0.3424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732    0.2503   -1.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4243    1.3993   -1.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3886   -0.8529    0.0205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0788   -0.8365    0.3830 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462   -0.4791   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160    0.2660   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9092   -0.3067    1.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2009    0.4045    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3151    0.3671   -1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122   -0.9527    0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6499    0.7396   -1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470   -0.5801    0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7901   -1.0706   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871   -0.4816   -0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0074    0.6548   -0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3984   -0.0121    1.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8883   -0.3129    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9221   -2.4547   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1313   -3.0307    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1694   -2.1854    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4774    1.8815    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4620   -0.0044    2.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7433   -1.3877    1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3326    1.4890    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6050    0.0699   -0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6274    0.7750   -1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6384   -1.6130    1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9172    1.3997   -2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9647   -0.9731    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756   -1.4706    0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8819   -0.5359    2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5853    1.0599    1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8711   -0.3416    0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0954   -3.0981   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2576   -4.1072    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1330   -2.5846    0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 26  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 35  1  0  0  0  0
  9 22  1  0  0  0  0
  9 25  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56082230

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
16
2
4
13
24
11
3
15
17
12
10
18
20
7
19
23
22
8
21
14
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.33
10 0.12
11 0.09
13 0.28
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.09
19 0.54
2 -0.34
20 0.63
22 0.41
23 -0.15
24 -0.15
25 0.16
26 1.25
3 -0.34
31 0.15
32 0.15
33 0.15
34 0.15
35 0.37
39 0.15
4 -0.34
40 0.15
41 0.15
5 -0.43
6 -0.57
7 -0.57
8 -0.55
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 21 hydrophobe
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 acceptor
6 10 11 14 15 16 17 rings
6 9 18 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0357BF3600000001

> <PUBCHEM_MMFF94_ENERGY>
67.2453

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18040152942477516406
11315181 36 18260546770651332903
12091667 2 17917425453730727662
12107183 9 18047187458373039067
12166972 35 17603581972323650092
12236239 1 18186804716025036390
12616971 3 17313392252674477734
13862211 1 17458617948365013270
14251764 18 17967812791341908046
14729087 3 17775564226227412560
14849402 71 18042974362271611004
15021287 119 17240768393068862661
15183329 4 16588296207968475810
15461852 350 17489296521196389343
1577012 14 18186808010945545100
17093844 174 18060415832831976899
17844677 252 18270688695627753321
21033648 29 17275381010558096523
21065198 48 18333449850545113879
21130935 74 18335415795138101674
21150785 3 10735873985273724832
21267235 1 17385436636332148822
21756936 100 18272927211645558623
23081809 10 17967819400848242486
23522609 53 17750541579289270132
23559900 14 18056784069032955127
23569943 247 16878767332766911938
3178227 256 16660364767200341384
3663271 9 18334575793728391368
5104073 3 18041561459516499992
54039377 194 10375576132570558997
58083652 198 17095235964843952692
58260988 114 16371583621517413851
6327066 14 18264488391784781525
636775 72 17917711266836112609
999808 66 14923945630859841216

> <PUBCHEM_SHAPE_MULTIPOLES>
489.53
22.61
2.36
1.29
36.79
0.08
0.02
-4.73
-10.36
-6.71
-0.35
1.04
-0.37
-2.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1022.857

> <PUBCHEM_SHAPE_VOLUME>
279.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$