854265
  -OEChem-04182420543D

 31 34  0     0  0  0  0  0  0999 V2000
    0.8209    2.3450   -0.2841 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456   -2.3220    0.2913 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9529    0.0124    0.0052 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591   -1.1012   -0.5301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689   -0.0032   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950    1.2217   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816   -1.2206    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2874   -0.0110   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2836    1.2550   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970   -1.2378    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099    2.4274   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834   -2.4340    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9875    1.2041   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9742   -1.2334    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016    0.0207    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3017    2.4156   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752   -2.4373    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956    1.0995    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -1.0458   -0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4858    1.0793    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1142   -0.0344   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010    3.3873   -0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643   -3.3884    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0754    1.2179   -0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0619   -1.2591    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8530    3.3511   -0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8164   -3.3789    0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204    1.9425    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519   -1.8956   -0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0602    1.9009    0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1969   -0.1011   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4 19  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 22  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
854265

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.54
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.12
16 -0.15
17 -0.15
18 -0.15
19 0.16
2 -0.57
20 -0.15
21 0.16
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.24
30 0.15
31 0.15
4 -0.62
6 0.09
7 0.09
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000D08F900000001

> <PUBCHEM_MMFF94_ENERGY>
82.7714

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.599

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18268690798102994210
10411042 1 18049724323935857787
10493431 412 18269000782825150009
10498660 4 18408599240867222404
10608611 8 18341891896390716440
10616163 171 18410856559708803134
10646746 165 18411699868316242022
10967382 1 18265895748849603077
1100329 8 18411423916800070601
11132069 177 18408321081605225224
11578080 2 13756706263997729888
12011746 2 18410005512492638213
12107183 9 17902502689209396402
12173636 292 18337951165212739237
12236239 1 17603303752768177056
12390115 104 18128270995029763537
12403259 226 18269832176212322737
12403259 415 18059572529584537808
13140716 1 18193565686418314353
13544592 145 18199478666657963862
138480 1 16609133812618795203
14790565 3 17836373648736315985
14866123 147 16905826090577603258
15042514 8 18336552715709005243
15196674 1 18411136939769104872
15536298 74 18343019995415649640
16087824 20 18411134724784545653
16945 1 18409166615132551369
17357779 13 18267004219605150743
17804303 29 18412546539124217489
1813 80 17458343074061979524
19141452 34 18130230475179726135
19591789 44 18265615372894228130
200 152 17418371393753761959
20510252 161 18342739628324392865
20739085 24 17471884423126160049
21033648 29 17703496770754409618
21065198 57 18413388718266371624
21236236 1 18412262847901911208
21267235 1 18337399334856008179
21279426 13 18196092144995631614
22182313 1 18199485310682681663
2334 1 17905047302607678593
23366157 5 17824828841174477530
23402539 116 18412255151389199310
23419403 2 17273684554389899177
23557571 272 18343029904026631518
23559900 14 18342738465089849318
23845131 108 17834694703745597681
2748010 2 18121776398982066421
335352 9 18338798905498726181
34934 24 18335133142754158883
350125 39 18338240461546584521
4214541 1 18411700972022798688
5104073 3 18413105057214429842
59755656 215 18408881828857725855
69090 78 18273492373143257278
7097593 13 17537137173911802274
9709674 26 18343305842611383518

> <PUBCHEM_SHAPE_MULTIPOLES>
410.47
8.91
2.85
0.66
7.66
0.01
0.01
0.02
0.03
-2.47
0
0.16
0
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
940.521

> <PUBCHEM_SHAPE_VOLUME>
210.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$