263426
  -OEChem-09042106413D

 34 36  0     1  0  0  0  0  0999 V2000
   -2.7691   -2.5703    0.6847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7982   -2.1683    1.7569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103    3.0064    0.8030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9302    1.7556   -0.8069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694   -0.2085   -0.6231 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847   -1.4367   -0.3473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659   -1.2936   -0.4705 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2138   -0.7306   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185    0.5991   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122    0.9553    0.2509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5531    1.6293   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9318    0.7116   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504   -0.5794   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774   -2.2364   -1.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5240   -2.0435    0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0302    1.9183    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262    1.7828    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8233   -0.8485   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2014    1.5267    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900    0.2306    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9760    0.6377    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3183    2.3505    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884    2.1859   -0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1069   -0.5775   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630   -2.4365   -0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565   -3.1309   -1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046   -2.5859   -1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518   -1.7431   -2.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    2.7987    0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057   -1.8571   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950    2.3497    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7621    0.0542    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0215   -3.0652    1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6340    3.6518    0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 33  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  1  0  0  0  0
  3 34  1  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
263426

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
8
5
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.65
10 0.33
11 0.18
13 -0.15
15 0.66
16 0.66
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
24 0.36
25 0.27
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.5
34 0.5
4 -0.57
5 -0.9
6 0.03
7 0.51
8 -0.33
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0004050200000001

> <PUBCHEM_MMFF94_ENERGY>
40.0977

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.257

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17760099414720595073
10608611 8 18341610456000844264
10948715 1 18340486643162978597
10967382 1 18268710511396402428
11680986 33 18269565948628053654
12077114 3 18342458153505768534
122479 349 18411420579256462372
12390115 104 18198642093176624624
12403814 3 18057890332101425579
12553582 1 17836367421011910222
12730499 353 17827635847564105101
12788726 201 18190735521702710139
13140716 1 18410287004754784464
13380535 76 18341048510673819684
13583140 156 17385445401416557489
14178342 30 18187357770822129234
14787075 74 18412820296799019309
14790565 3 16678956735358205085
15196674 1 18411980282758004868
16945 1 18268718199029016742
1741750 31 18342740684838991472
20510252 161 18338800142428273331
20602899 9 16415474952311874887
21041028 32 18048324632499941755
21339142 126 18127692836180136223
21501502 16 18410848885155717412
21524375 3 18339077064998268773
21731228 192 18268160768356568745
22182313 1 18058189291968938246
22182937 141 18341058444954612313
2306618 200 17702952555269270746
2334 1 18267867357860856188
23402539 116 18411410744155862311
23419403 2 15121507108526010247
23493267 7 18334571365274068712
23558518 356 18260833742880116874
23559900 14 18341612565330732222
238 59 17470129623911003181
25 1 18196651800266089948
2748010 2 18342464772129532124
298252 57 17987508234965098231
335352 9 18268429028109053100
34934 24 18336539439764594072
350125 39 18267029542833054408
352729 6 18343026557756653268
394222 165 17977381642758050921
404807 14 15258920373930976542
4340502 62 18189344464180733073
474 4 18055075363443980953
5104073 3 18410287043588975240
633830 44 17984421832838211709
69090 78 18341325604678594757
7832392 63 18411135823346938652
81228 2 18115592693778944953
8809292 202 18408044000791294232
9709674 26 18342460331091390486

> <PUBCHEM_SHAPE_MULTIPOLES>
378.15
7.03
3.01
1.01
5.49
0.21
0.05
2.99
0.06
-3.06
0.38
-0.64
-0.62
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
837.423

> <PUBCHEM_SHAPE_VOLUME>
201.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$