5280960
  -OEChem-06042102443D

 32 33  0     0  0  0  0  0  0999 V2000
   -2.2732   -0.5044    2.3830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090    1.2932   -2.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7656   -1.5570   -0.6802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    2.2508    0.8972 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5221   -1.3198   -0.5244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2315    0.4000    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8240   -0.3713    1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914    0.5325   -1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9623    1.1045    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8035    0.3868    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0185   -1.0332    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859   -0.1293   -1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5995   -0.9120   -0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    0.3821    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5005    0.9847    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273   -0.9991    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294    1.1990    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770   -1.5727   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1790    0.6254   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3028   -0.7604   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4973   -1.6436    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4403   -0.0356   -2.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2223   -0.6201   -0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5191    2.0032    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827   -1.6717    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8525    2.2813    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2613   -2.6538   -0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0525    1.2633   -0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686    0.0330    2.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7541    1.2560   -2.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0237   -1.3626   -1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228   -2.2866   -0.5641 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  1  0  0  0  0
  2 30  1  0  0  0  0
  3 13  1  0  0  0  0
  3 31  1  0  0  0  0
  4  9  2  0  0  0  0
  5 20  1  0  0  0  0
  5 32  1  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
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280960

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
7
3
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.53
10 0.03
11 -0.15
12 -0.15
13 0.08
14 -0.14
15 -0.18
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.08
21 0.15
22 0.15
23 0.15
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 -0.57
5 -0.53
6 0.09
7 0.08
8 0.08
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
70

> <PUBCHEM_CONFORMER_ID>
005094C000000001

> <PUBCHEM_MMFF94_ENERGY>
62.0488

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 11169919393945155536
11045515 52 18409443691715533373
11046707 91 17489867137376413129
11089746 13 13767931239231509390
11315181 36 18261114063011856112
12236239 1 17489873755873420169
12596602 18 16917349247077304218
12633257 1 13973679572417847571
13288520 33 18131070424394719685
13544653 18 18411142449848506056
13668630 136 18272090491850306678
13862211 1 18340769239991641530
14849402 71 15840970292389450386
15163728 17 14925323254953821799
15188451 53 14979659023284829509
15209289 33 16774078487830804447
15348495 7 12319444503334668822
15880784 105 17846782918626124258
15961568 22 16443913911450159580
17780758 139 16128654132855472938
17844677 252 18341617014284289852
17870717 6 17676210169292449627
1813 80 17775298191289372356
19377110 9 16988555832369175792
19489759 90 16805601464971946206
19784866 240 18272372009876397167
200 152 18342455945576268681
20645477 70 18411136914363544910
20871999 31 17458343018058579629
21033650 10 15575841582680256022
21267235 1 18202852037394394022
21637258 2 17632285831251857815
22224240 67 10880000177330002357
22393880 68 17895467012987316998
22646028 1 17989487411935268136
22849339 104 16660657288010466579
2297311 6 17312827086960964765
23175994 123 18335702780109355753
23198884 109 16226045574303745495
23402539 116 18272653424222665600
23402655 69 11458433453330119128
23503953 91 14045734958795171072
23557571 272 17748824103213229076
23559900 14 17459189736527874820
2838139 119 10809878814484312367
2871803 45 18259983769247871010
3004659 81 18334572447563687370
312423 11 18131361803914688032
3268164 11 16443338775967026223
34797466 226 17531254993077193812
351380 3 17846777420783213454
465052 167 17917995022297155158
4921388 177 16877953736663312153
5104073 3 17916864613376090280
5283173 99 17822282449094842165
7970288 3 18059853978143163574

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
13.7
1.61
1.36
9.76
0.14
0.1
-6.69
-3.07
0.37
0.01
-1.89
0.1
0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
830.579

> <PUBCHEM_SHAPE_VOLUME>
208.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
