5281428
  -OEChem-10012102433D

 38 39  0     1  0  0  0  0  0999 V2000
    2.3796   -1.3171   -0.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1357    1.3730    0.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792   -0.6368   -0.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132    0.7444   -0.0169 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1885   -0.7698    0.1634 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4343    1.6195    0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898    1.3405    0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7947    0.8636    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258   -1.2826   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306    0.6056   -0.3837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8786    1.3107   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3445   -0.8714    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144   -1.8869   -0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550   -1.9193    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4021   -0.4182   -0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895   -2.5671    1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377    1.8728    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654    1.9393   -1.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    1.0116   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896   -1.0347    1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5866    2.6729    0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986    1.5275    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5524    2.1039    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379    0.4008    1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619   -0.9047   -1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6417    0.6423   -1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796   -1.1825   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2600   -0.9303    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450   -1.6587   -1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569   -2.8886   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5421   -3.5130    1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4231   -1.9225    2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348   -2.8147    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822    2.8033    0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6181    1.8009    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570    1.9248   -2.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443    2.5083   -1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381    2.2841    0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 38  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  2  0  0  0  0
  9 14  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  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
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281428

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
4
6
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
10 0.42
11 -0.28
13 0.14
14 -0.28
15 0.71
16 0.14
17 -0.3
18 -0.3
2 -0.68
25 0.15
3 -0.57
34 0.15
35 0.15
36 0.15
37 0.15
38 0.4
4 0.14
5 0.42
7 0.14
8 -0.12
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 2 donor
1 3 acceptor
5 1 4 5 8 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0050969400000001

> <PUBCHEM_MMFF94_ENERGY>
43.2644

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341046410587889988
10863032 1 18272368693766051085
10967382 1 18341050701001599942
11132069 177 18340761619685378385
11578080 2 16772373235522222635
12011746 2 18409725154291723237
12403814 3 18040991856395155429
12730499 353 17756981217309557933
13027679 85 18128817628597287769
13140716 1 18413101775827747176
14115302 16 18410865360181208388
14251745 187 18267855275711521507
15196674 1 18342175600186337357
15219456 202 18272086145221622224
15775835 57 18335141934394049151
16945 1 18198614441517042814
17357779 13 18051956298216876351
18186145 218 18411694348993493164
200 152 17561361777218563518
21249577 43 18413107285711650825
21267235 1 18341902912713175679
21501502 16 18340199799461239254
21524375 3 18336266717456784335
221490 88 18341056315119922330
22721475 48 18267865175632341401
22802520 49 18193559088852857291
23402539 116 18130781231366988230
23419403 2 17273682346544717315
23557571 272 18199199558007955110
23559900 14 18272647931750550890
238 59 17687706521333857805
25 1 18340202973489576247
2748010 2 18271527606452801980
2871803 45 18337095839898086079
335352 9 18342459184118747196
4028521 119 18334563655818523359
5104073 3 18413106190727229770
69090 78 18412259527918558679
81228 2 18117833519861414179
8809292 202 18410295821847895762
9709674 26 18340487893146297686

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
6.61
2.63
1.05
3.18
0.5
-0.05
-0.85
0.45
-1.06
-0.28
-0.25
-0.09
0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
726.123

> <PUBCHEM_SHAPE_VOLUME>
202.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$