54680431
  -OEChem-04192415123D

 32 34  0     0  0  0  0  0  0999 V2000
    0.2949   -2.2503    0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851    2.4418   -0.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810    1.6107    0.0134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2513    0.4735    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7003   -0.8212    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731    0.0994   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2350   -0.9729    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    1.4858   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0384   -0.0770   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6517    0.6228    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5685   -1.9286   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646    2.9511    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4947   -0.4873    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9532   -1.7628   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345   -0.2094   -1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270   -0.1111    1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195   -0.3762   -1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1118   -0.2778    1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8081   -0.4104    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1232    1.6012    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922   -2.9469   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5666    3.0755    0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768    3.0943   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1920    3.7253    0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5722   -0.3519    0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6047   -2.6310   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118   -0.1841   -2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984   -0.0086    2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3294   -2.8276    0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6616   -0.4792   -2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481   -0.3043    2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8863   -0.5401    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 29  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54680431

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.53
10 -0.15
11 -0.15
12 0.3
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.15
21 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.48
30 0.15
31 0.15
32 0.15
4 0.12
5 0.03
6 -0.01
7 0.05
8 0.62
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03425B6F00000001

> <PUBCHEM_MMFF94_ENERGY>
66.0237

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.394

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18261391169885604899
10319926 262 18197756853398489858
10493431 412 18054519010887653473
10967382 1 18050287273909533569
11132069 177 18413671301017480107
11543360 7 15647053823679781939
11680986 33 18047756193499266609
12236239 1 17748545922971942298
12553582 1 18408604773148979635
13140716 1 18338802337721038049
13862211 1 18410288138399719243
14115302 16 17676491695640001586
14178342 30 18267017254667675368
14386348 63 17917714595587915518
14790565 3 18338533945131152545
15196674 1 18338517551113532173
15209294 21 17845946104562767745
15375462 189 18040429997062435403
15536298 74 18269836582722200233
15848700 24 18343298205863891638
16752209 62 18335135371425564594
16945 1 18410012105082879333
17357779 13 18271229586919410061
17804303 29 18413670231602376001
18222031 100 18270394014043566359
19141452 34 17775286109999809439
200 152 16443060586919819396
20028762 73 18057326308881701015
20510252 161 18272088258097878768
20905425 154 18197500619100993510
21029758 27 18187933910424995909
21033648 29 17203315693973707538
21065201 7 18341332185106497322
21267235 1 18410019870621387235
2297311 6 18341623611279677494
2334 1 18050286161513049377
23366157 5 17825948401319181684
23402539 116 18413100671493962662
23557571 272 18201163157168737036
23559900 14 18271249297009478718
2748010 2 18194395817692179021
335352 9 18410575081133210933
34934 24 18337946788941627563
43471831 8 18262796259630707938
474 4 17024605606029895892
5104073 3 18268154339307407515
59755656 215 18338518513039078974
69090 78 17489582381060727254
7364860 26 18055073421960572400
77492 1 17603871070508205024
81228 2 18339376170620596241
8863177 126 17607821800787728555

> <PUBCHEM_SHAPE_MULTIPOLES>
374.29
8.63
2.28
0.92
3.04
1.23
0
-2.6
0.02
-2.17
-0.02
1.1
-0.08
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
828.19

> <PUBCHEM_SHAPE_VOLUME>
200.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$