5281654
  -OEChem-06042102443D

 35 37  0     0  0  0  0  0  0999 V2000
   -0.5812   -0.8939   -0.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5296    2.6164   -0.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6067    1.7783    0.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824   -0.5629    1.7143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2281    2.8316   -0.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278   -2.9639    0.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6822   -0.8961   -0.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610    0.4980    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027    0.2460   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372   -0.7467   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6384   -0.0531   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748    1.5037   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360    1.7115   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9483    0.5871    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6979   -1.9125    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457   -0.1692    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1911   -0.2201   -1.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0832   -1.8278    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7069   -0.5804    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8046   -0.4521    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5499   -0.5030   -1.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3566   -0.6190   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059    0.6281    2.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2143   -2.8855    0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223   -0.0417    1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748   -0.1331   -2.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7867   -0.5126    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9739   -0.6320   -2.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469    3.3990   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9817    2.5161    0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7649   -2.7203    0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0808   -0.9808    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499    1.3564    2.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8521    1.0631    1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8196    0.3703    3.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 29  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 20  1  0  0  0  0
  4 23  1  0  0  0  0
  5 13  2  0  0  0  0
  6 18  1  0  0  0  0
  6 31  1  0  0  0  0
  7 22  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 16 20  1  0  0  0  0
 16 25  1  0  0  0  0
 17 21  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 19 27  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281654

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.16
10 0.08
11 0.03
12 0.09
13 0.47
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.53
20 0.08
21 -0.15
22 0.08
23 0.28
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.53
30 0.45
31 0.45
32 0.45
4 -0.36
5 -0.57
6 -0.53
7 -0.53
8 0.09
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 donor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
6 1 8 9 10 12 13 rings
6 11 16 17 20 21 22 rings
6 8 10 14 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
174

> <PUBCHEM_CONFORMER_ID>
0050977600000001

> <PUBCHEM_MMFF94_ENERGY>
79.2051

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.776

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18113622287585563379
10319926 262 18269822139585817994
10912923 1 17748829630820060926
11045977 3 18059851753434025776
11370993 144 17060070194036718571
11545043 162 18200879479032149878
12236239 1 17676494921566363222
12403259 415 17847062173215408214
12553582 1 18335427884821855155
12616971 3 17022621948759430219
13140716 1 18339647836567301017
13583140 156 18057304129690565606
13675066 3 17989770003112852359
13782708 43 17846222120747224302
14386348 63 17917435298027703270
15099037 37 18342172271760775893
15196674 1 18410580625471844157
15880784 105 16630519635548229719
15961568 22 18337952406923316588
17349148 13 17385443206998959762
17804303 29 18412830192023841585
17844677 252 16773802476157885616
1813 80 17749382710959975756
18186145 218 12179842792603919972
18222031 100 18340768238198495582
18681886 176 18335150825662037830
18785283 64 17772739709720941576
19141452 34 17846503664401063959
200 152 16370444436453271268
20028762 73 18056765549377431463
20600515 1 18411980239160115549
21033648 29 17346306077354145402
21065201 7 18340491054284406198
21267235 1 18336558191713374555
21728266 224 18187917383106134411
22646028 1 17749107785829301714
2297311 6 18341344326599170286
23366157 5 17825394238932236213
23402539 116 18409451370947539359
23557571 272 18272095937768416228
23559900 14 18270692948104364902
2838139 119 14907068037669751649
3004659 81 18040720298228782630
335352 9 18409733972302641509
3411729 13 18195244653665228040
474 4 16951991646107380036
5104073 3 18267596891328301203
573450 72 18186800262006735147
59682541 52 13696686192307217867
602551 16 18411418410440623730
633830 44 14045741569256280724
67856867 119 18114467876526160340
7495541 125 17988927765149223126
77492 1 17531256019658734332
9709674 26 18120661489965261995

> <PUBCHEM_SHAPE_MULTIPOLES>
432.24
11.81
2.28
1.32
4.57
0.58
0.2
-4.2
2.84
-3.49
0.02
2.76
-0.07
0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
961.999

> <PUBCHEM_SHAPE_VOLUME>
229.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
