442154
  -OEChem-12282200433D

 34 36  0     1  0  0  0  0  0999 V2000
    0.2051    0.7484   -0.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9417   -2.7643   -0.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1612   -2.0161    0.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5020    2.7244   -0.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0020    0.9423    0.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471   -1.6351    0.3296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5774   -0.4180   -0.5012 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3158   -1.9557    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1490   -0.7101    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568    0.5511   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0305   -0.0531   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446   -0.8033    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472    1.7037   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9298   -0.0464   -1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    0.2729    1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329    0.3476    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7340    1.6009   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2657    0.2881   -1.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958    0.6075    1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6986    0.6152    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622   -1.4416    1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4484   -0.6406   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4050   -2.4578   -0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788   -2.6637    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755    2.6802   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298   -3.5162    0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075   -0.2992   -2.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699    0.2835    1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4156    0.2755    0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9591    0.2903   -1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1267    0.8638    2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1233   -1.8827    0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229    3.5020   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4825    0.8963   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  1  0  0  0  0
  3 32  1  0  0  0  0
  4 17  1  0  0  0  0
  4 33  1  0  0  0  0
  5 20  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442154

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 0.08
11 -0.14
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.68
20 0.08
25 0.15
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.45
33 0.45
34 0.45
4 -0.53
5 -0.53
6 0.28
7 0.42
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
18

> <PUBCHEM_CONFORMER_ID>
0006BF2A00000001

> <PUBCHEM_MMFF94_ENERGY>
57.9996

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.701

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17761775061878310170
11089746 13 17775565386227557992
11471102 20 18409446968975182734
11543360 7 16128092359854972548
12107183 9 17622734111410616497
12236239 1 17989484092094210445
12390115 104 17977397349865434588
12403259 415 17967810518492072389
12616971 3 18272927194365436567
12633257 1 18335690664116903026
12644460 14 18187359909642009242
12788726 201 17560816410909349264
13140716 1 18335419101745831330
13167372 99 18199473173590536265
13583140 156 16082188827252787460
13675066 3 17748828531176414908
13760787 5 18341325630722555821
14739800 52 17345736599815527064
14848178 96 18126842922730699760
15196674 1 18410292548877243715
15342168 16 18335707190645013317
15475509 35 16371277832376802112
15848702 151 17916025650906393294
16945 1 18409164377465484014
1813 80 17698454225904909046
18186145 218 18411982455510212478
200 152 18272082786868335677
204376 136 18408887360348211491
20612939 158 18411981347429833508
20645477 56 18041553736796030268
20645477 70 18336542733609072734
21033648 144 18338505443600777356
21033648 29 17749657537200750797
21033650 10 16486157049003605592
22079108 93 18340207487901150619
22854114 59 18260550021930870373
23184049 59 18334579031447865380
23402539 116 17846774105263555205
23402655 69 18201153347162648812
23559900 14 18343017809815658546
25147074 1 18267287889600702286
335352 9 18410575094228998966
34797466 226 14907893929151628593
34934 24 18338793528869727048
350125 39 18337392621917252060
4340502 62 18336559248560068915
474 4 18342177760723731371
5104073 3 18262511615231253826
5283173 99 11383570940362964243
602551 16 15936703643414647009
633830 44 18272940392573181439
69090 78 18409443708710182015
76465 3 9727094031088823556
8272917 22 18342178817132893999
9971528 1 18059289864944129198
9981440 41 17123922377425269648
9999458 23 18186523181188088102

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
10.64
2.17
0.93
5.42
0.47
-0.03
-4.68
0.61
-2.67
0.09
1.06
-0.07
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
842.074

> <PUBCHEM_SHAPE_VOLUME>
204.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$