5281887
  -OEChem-06042102443D

 64 68  0     1  0  0  0  0  0999 V2000
    2.0017    0.8441    0.6589 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7597   -0.5392   -0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6805    3.0957    0.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259    2.4173    0.6894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9246    0.4891   -0.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2099    0.1534   -1.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4462   -2.4208   -1.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6939   -2.9127    0.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096    0.3908    0.4109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1355   -0.9471    0.1649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6404   -0.8405    0.4099 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0404   -0.0620    0.1533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2353    0.2011   -0.5859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9517    1.4188   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3156   -1.9499    0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303   -1.4362    0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4835    1.5565   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3625   -2.1760    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5511    0.9523    1.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527    0.2927   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8285   -2.0320    0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4914   -0.7871    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2257    0.7805   -0.0722 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4603    1.4093   -0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8922   -0.7019    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994    1.7814    0.5506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8527    1.4770   -0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5838    1.6789   -0.0900 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5687    0.4237   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9737   -0.6713   -0.7339 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0608    0.2277   -0.1584 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3244   -2.1136   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0042   -1.2293   -0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217   -0.5098    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747   -0.1979   -0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647   -0.1791   -1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942    1.1167   -1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4831    2.3977   -0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117   -2.9678    0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6242   -1.9683    2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095   -1.3752    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230   -2.1312    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7574    2.0720    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7949    2.2167   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9068   -2.9634    0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2888   -2.5003   -0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    1.8988    1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892    1.1564    2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494    0.2710    2.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9006   -2.0046    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3727   -2.9203    0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0192    1.0529   -1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441    2.2482   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4580   -1.5258    0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664    1.6252    1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3639    2.3594   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5765    2.1404   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7846   -0.4921   -1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671   -0.1113    0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3208    3.7219    0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3942    2.3244    0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2233    1.3389   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9520    0.4516   -1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6944   -3.3643   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  2 30  1  0  0  0  0
  3 26  1  0  0  0  0
  3 60  1  0  0  0  0
  4 28  1  0  0  0  0
  4 61  1  0  0  0  0
  5 29  1  0  0  0  0
  5 62  1  0  0  0  0
  6 31  1  0  0  0  0
  6 63  1  0  0  0  0
  7 32  1  0  0  0  0
  7 64  1  0  0  0  0
  8 32  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 21  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 52  1  0  0  0  0
 24 27  2  0  0  0  0
 24 53  1  0  0  0  0
 25 29  2  0  0  0  0
 25 54  1  0  0  0  0
 26 28  1  0  0  0  0
 26 55  1  0  0  0  0
 27 29  1  0  0  0  0
 27 56  1  0  0  0  0
 28 31  1  0  0  0  0
 28 57  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281887

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.56
12 0.28
13 0.14
2 -0.56
20 -0.14
21 0.14
22 -0.14
23 0.56
24 -0.15
25 -0.15
26 0.28
27 -0.15
28 0.28
29 0.08
3 -0.68
30 0.34
31 0.28
32 0.66
4 -0.68
5 -0.53
53 0.15
54 0.15
56 0.15
6 -0.68
60 0.4
61 0.4
62 0.45
63 0.4
64 0.5
7 -0.65
8 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
3 7 8 32 anion
5 9 10 12 15 16 rings
6 11 13 18 20 21 22 rings
6 2 23 26 28 30 31 rings
6 20 22 24 25 27 29 rings
6 9 10 11 13 14 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0050985F00000001

> <PUBCHEM_MMFF94_ENERGY>
101.3807

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17748823021646146953
10299344 5 17918274247259531237
10835480 77 18340766035233914888
11007060 377 18260270712224436433
11135609 127 18198336454656144168
11135609 187 18267305507672504392
11497681 19 18198899400704858823
117089 54 17628372472038407638
11719270 70 17632577128149206206
11991303 11 13262690248178205585
12788726 201 17060349508634226538
13533116 47 18131350813288030176
13617811 41 17530970168005121028
13782708 43 18059008510221708975
13811026 1 18410011069563322411
14118638 360 17704079482396243624
14294032 229 17096363926319598501
14675020 138 18339908382553604722
14849402 71 11963686512388380631
14856354 85 15140966175663220595
14933364 13 18407760339597219125
150020 25 18334294245599924591
15064981 113 17345741977457648069
15082195 135 18188505652751843036
15119646 104 16558758883748141798
15131766 46 15552162714417284513
15183329 4 18341615892917497986
15276724 80 18338234860882882941
15840311 113 18333733546473636813
15849732 13 18186521012577308997
1813 80 14549017680584392242
18335252 98 18337958998869161499
18608769 82 18261671566466587872
19611394 137 17605006982553521289
20105231 36 17967824838430450403
20157964 124 18413670219207993436
21033648 29 18265040513223543768
21267235 1 18260272962956097539
21279426 13 18408884023090011791
21521721 280 18341896303137938723
221357 26 18411700959443975380
23559900 14 18411696616741461376
25269216 80 16588891077270138635
255183 451 17700988635036429774
2747138 104 17676778621716428497
3004659 81 18335702724316719146
335352 9 18334293189444125631
34797466 226 18343584027489937254
3633792 109 18341897376579062952
404807 14 17835812893489836950
4073 2 18115028627150162978
4093350 32 17918274246795366070
4098825 35 18410291432201317751
4144715 1 18043539506614943705
44317340 157 18272646883161657436
5265222 85 18410854374240622287
53794403 172 17750804439988645332
59755656 215 18260830367004511367
6328613 192 18412263935393898177

> <PUBCHEM_SHAPE_MULTIPOLES>
611.59
22.05
2.65
1.01
6.62
0.41
0.14
-2.42
-5.48
-3.12
0.11
-0.33
-0.02
2.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
1326.427

> <PUBCHEM_SHAPE_VOLUME>
330.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
