5281604
  -OEChem-05092411073D

 35 37  0     0  0  0  0  0  0999 V2000
   -0.0712   -0.9803   -0.1125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821    1.4189   -0.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149    2.5918   -0.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9652    2.6252   -0.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1942   -3.3233    0.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985   -0.2454    2.1366 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.5708   -0.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474    0.2771   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406   -0.9228   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395    0.2080   -0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3992    1.5411   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988    0.0042   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792    1.4302   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441    0.2747   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272   -2.1351   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2286   -0.9391   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5217   -2.1417    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222   -0.0256    0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578   -0.1589   -1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2034   -0.2184    0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390   -0.3516   -1.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618   -0.3814   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6037    2.0234    1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5787   -3.0732    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3159   -0.9436    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3165    0.1001    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079   -0.1386   -2.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460   -0.4781   -2.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865    3.3338   -0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0001    3.0238    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7214    2.1138    1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3731    1.4354    1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1498   -3.1421    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7366   -0.7183    2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6122   -0.2294    0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 23  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 11  2  0  0  0  0
  5 17  1  0  0  0  0
  5 33  1  0  0  0  0
  6 20  1  0  0  0  0
  6 34  1  0  0  0  0
  7 22  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 13  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281604

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
6
5
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.16
10 0.05
11 0.47
12 0.03
13 0.09
14 0.08
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.36
20 0.08
21 -0.15
22 0.08
23 0.28
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.53
33 0.45
34 0.45
35 0.45
4 -0.57
5 -0.53
6 -0.53
7 -0.53
8 0.09
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 donor
1 6 donor
1 7 donor
6 1 8 9 10 11 13 rings
6 12 18 19 20 21 22 rings
6 8 9 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
183

> <PUBCHEM_CONFORMER_ID>
0050974400000002

> <PUBCHEM_MMFF94_ENERGY>
80.8824

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.79

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18186804694734841903
10319926 262 18270663300351354634
10411042 1 18194404622671080631
10493431 412 18198071279269738977
10616163 171 18410295808757700895
10912923 1 17967813872982823378
11045977 3 17988636393924654912
11132069 177 18412547574485525549
11315181 36 18333732446486826134
11370993 144 17060071306280325835
11545043 162 18131353024774538794
11796584 16 18270687463822076342
12236239 1 17676490527978297638
12390115 104 17984714307363635705
12403259 415 17704071815763140106
12403814 3 17385725755923398365
12553582 1 18334859428572459403
12616971 3 17458351831637179612
12633257 1 18409173194748590677
12788726 201 18042124263056405192
13140716 1 18339363067155560441
13540713 5 18193011519879254781
13544592 145 17987530207811939558
13675066 3 17846779632622610470
14178342 30 18412262826701693267
14386348 63 17917715686620320086
15042514 8 18409173216624009339
15196674 1 18338238266285461940
15537594 2 17967536735696222394
15788980 27 16877659054393192596
17349148 13 17385441008097017018
17804303 29 18412826901825730761
17844677 252 18270969041286456768
1813 80 17168150000930027102
18681886 176 18335424612752744406
200 152 16370723712686327188
20028762 73 18056763358806953975
20600515 1 18341895173340636588
20691752 17 17313660568035462292
21033648 29 17346587578211585514
21065201 7 18341614781017015678
21267235 1 18336272331390483819
22182313 1 17987537969287777351
2297311 6 18341058471061746782
23175994 123 17203333325014845985
23366157 5 17825671320136304012
23402539 116 18409728456705011286
23557571 272 18273222988473059182
23559900 14 18271816662046979094
25147074 1 18189913065825728477
2838139 119 15050901772164566545
3004659 81 18040996288769659054
312423 11 18115599295185785949
335352 9 18409729591320104551
4214541 1 18411702088381830436
474 4 16951704682267992532
5104073 3 18411701031909897920
573450 72 18260543428971656170
59755656 215 18267870484613320590
602551 16 18411696595588332818
67856867 119 18187932849969442772
8863177 126 17390803511275053523
9709674 26 18120094146001801531

> <PUBCHEM_SHAPE_MULTIPOLES>
432.24
11.52
2.49
1.11
8.54
0.19
-0.26
2.55
-1.77
-4.52
-0.03
1.56
-0.04
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
962.578

> <PUBCHEM_SHAPE_VOLUME>
229.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$