5281702
  -OEChem-06042102443D

 38 40  0     0  0  0  0  0  0999 V2000
   -0.8498    0.7221    0.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627   -1.9719    0.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7275    2.5353   -0.8212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9558   -1.8149   -0.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807   -2.8923   -0.6180 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4680    0.5095   -0.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0698    2.8288    0.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905   -0.4108   -0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665   -0.1709   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731   -0.6011   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2166    0.6045    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6051   -1.6247   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0712   -1.8030   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    1.0809   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2444   -1.1930    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2684   -0.6618   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204   -0.9647    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    1.3092   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9539    1.7595    0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230    0.2863   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3477    1.7031    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0033    0.4949    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8677   -3.2195    0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8826    3.4945    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130   -2.5035   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    1.8898   -0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206   -2.1433    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4456    2.7018    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0898    0.4498    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3441   -2.5481   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6357    1.4140   -0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0169    2.6086    0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323   -3.6655    0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416   -3.1315    1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840   -3.9043    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5614    3.1216    0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108    3.7391    0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099    4.4040   -0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 18  1  0  0  0  0
  3 24  1  0  0  0  0
  4 16  1  0  0  0  0
  4 30  1  0  0  0  0
  5 13  2  0  0  0  0
  6 20  1  0  0  0  0
  6 31  1  0  0  0  0
  7 21  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 19  2  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 28  1  0  0  0  0
 21 22  2  0  0  0  0
 22 29  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
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281702

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.16
10 0.09
11 0.08
12 -0.14
13 0.47
14 -0.15
15 -0.15
16 0.08
17 0.08
18 0.08
19 -0.15
2 -0.36
20 0.08
21 0.08
22 -0.15
23 0.28
24 0.28
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.45
31 0.45
32 0.45
4 -0.53
5 -0.57
6 -0.53
7 -0.53
8 0.05
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
57

> <PUBCHEM_CONFORMER_ID>
005097A600000001

> <PUBCHEM_MMFF94_ENERGY>
92.5

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.776

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18338797917898886341
10616163 171 18341051920841605126
10759866 29 18410579530276087676
11405975 8 18409167692678804059
12107183 9 18122060897083250866
12236239 1 18410856555840785386
12390115 104 17987255369282595497
12403260 363 18342168934966799749
12633257 1 18339362937831450101
12788726 201 17632305518775600169
13073987 5 18410011035377715939
13140716 1 18408605846474007323
13167823 11 18410292518838859399
13533116 47 18334294279527581187
13583140 156 18187944879386296656
13785724 45 17763748685228965130
14117953 113 17979918203220098581
14739800 52 18129649941651379080
14849402 71 18262517134892794320
15196674 1 18411138013352835719
15250474 111 18339912800999207486
15420108 30 16830102694375486496
15442244 35 18337389349172810174
17349148 13 17988639653604196814
17492 89 18409449201947649018
17818456 19 18199468762078335296
17844677 252 18411145748557189923
17868525 174 18265044744014197936
1813 80 16950568735984063070
18681886 176 18202562895916896966
20715895 44 18052257289630948873
21033648 144 18336254725839561788
21065198 48 18409448076697105799
21065198 57 18409449180482439563
21267235 1 18410582811499518902
21315764 268 18334573504331994453
21421861 104 17968649407779033146
21859007 373 17606380078396509853
22393880 68 18270690890978690100
23402539 116 18201430351394837485
23559900 14 17988092079997790006
245318 6 16739466072511723284
2838139 119 18117833305978979581
3004659 81 18340771438471376766
335352 9 18267022752099083926
350125 39 18409166606368868412
3680242 22 18268721519276393169
4073 2 18041287646355237818
4214541 1 18411700980449144557
4409770 3 17177136112290619756
474 4 17750800037520156628
5104073 3 18408605855301241499
543358 83 18409169896582634466
67856867 119 18411132567577079624
7097593 13 18336540522028066670
77779 3 18410013242974743791
9709674 26 18413114952265905759
9981440 41 17903071471733784408

> <PUBCHEM_SHAPE_MULTIPOLES>
452.82
12.25
3.47
0.76
1.85
0.55
-0.03
2.68
-1.21
-1.94
-0.38
-0.16
-0.07
-1.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
1001.638

> <PUBCHEM_SHAPE_VOLUME>
242.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
