20797
  -OEChem-09292116493D

 38 39  0     1  0  0  0  0  0999 V2000
    4.1647   -1.0164    0.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202    0.4973   -0.4214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9960    0.7630    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603    1.3461    0.3963 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7576   -0.9954   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840   -0.2149   -0.2915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3293   -1.9766   -0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6565   -1.6577   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279    0.8865   -1.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9027    0.9200    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540   -1.4636    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368    2.8640    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0866   -0.5535    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886    0.0938    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5228    0.4763   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5336    0.0312    1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154    1.7850   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9161    0.7230    1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824    1.1452    1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101   -0.1005   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4610   -1.9585   -1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442   -3.0047   -0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4215   -2.3553   -0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5512   -1.8407    1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460    0.2615   -2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040    1.9222   -2.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    0.7822   -2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5831    1.4615    0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005    1.1364   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551   -2.5270    0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0271    3.3841    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5853    3.1734   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3303    3.2206    0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2669    1.3743   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7394   -0.3352   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4413    0.6876    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4857    0.2581    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7204   -0.2469    2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20797

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.06
11 -0.14
13 0.49
14 -0.28
15 0.14
16 -0.3
2 0.14
30 0.15
37 0.15
38 0.15
5 -0.28
6 0.14
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 2 3 5 6 7 8 rings
6 2 4 5 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000513D00000001

> <PUBCHEM_MMFF94_ENERGY>
36.0608

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.243

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411420587688089411
10967382 1 18412543189155072246
10980938 120 18411418444784251848
11086676 242 18334010571441754586
11132069 177 18340759390914031754
11471102 20 18411414012045680085
11471102 22 18336275565104907323
12011746 2 18340768148220265310
12251169 10 18411980260607980690
12382932 28 18341615940267782571
12403260 363 18341604928562511685
124424 183 17967811622462047867
12491281 212 18271251645570638346
12507560 14 18271802406412206604
12716301 132 17608054660211599500
13132413 78 18271808973454378864
13134695 92 18334289855616249437
13140716 1 18340488988051696179
13380535 76 18272088301237617943
13922767 16 18410290290067058109
14251717 144 18342453721141905519
14993402 34 18342178855945738118
15309172 13 18342178856077866675
15375462 189 18187076231368395618
15501101 241 18260265265514814764
15653759 3 17385729097307487123
15775835 57 18339650056347740693
16945 1 18411982455346747006
17804303 29 18407763637747123478
17844478 74 17894907404280783078
18175812 5 18113054943711676367
18186145 218 18130238120147224629
18511873 20 18343862238233486970
192875 21 17989200452275089593
200 152 18060408128430547463
20511035 2 18118415161344046863
20671657 1 18268434718413757776
21029758 27 18260554398655629916
21501502 16 18197212761681184742
21637258 2 15936402338832633882
22094290 62 18341614870783918112
22892500 29 18412252956877520173
23184049 59 18410573980867059355
2334 1 17981042230103721295
23402539 116 16988550300282493093
23463225 33 18410292535970924520
23493267 7 16444173228056975773
23559900 14 17985566657120287372
2748010 2 17981045206584707446
568465 68 17968678050135364355
57426455 70 18410013195814577754
69090 78 18341886407639010919
74978 22 18269837678012395383

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
6.44
2.11
1.16
3.34
0.55
0.15
-0.07
-1.83
-1.24
0.05
0.47
0.16
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
667.603

> <PUBCHEM_SHAPE_VOLUME>
184.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$