5420889
  -OEChem-04182410503D

 27 28  0     0  0  0  0  0  0999 V2000
   -0.1750    1.6722    0.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688    2.2417    0.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4659    0.6187   -0.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9349   -1.0520    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792   -0.0888    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4890   -0.6680    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574   -0.3394    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193    0.6824    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190    1.3563    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2440   -2.5286    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499   -1.5872    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398    1.1309   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0390   -0.4847   -0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793   -1.1561   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1740    0.2026   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5397   -1.2348    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335    0.4683    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128   -2.7524    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8427   -3.0014    1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116   -3.0182   -0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3733   -2.6583    0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564    2.1945   -0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1093   -0.6699   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6277   -1.3219   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9337    0.4234   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749   -1.8967   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0485   -0.1603   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 15  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5420889

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.23
10 0.14
11 -0.15
12 -0.15
14 -0.15
15 0.08
2 -0.57
21 0.15
22 0.15
26 0.15
27 0.45
3 -0.53
4 -0.17
5 -0.12
6 0.03
7 0.14
8 0.08
9 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 2 acceptor
1 3 donor
6 1 4 5 6 8 9 rings
6 6 8 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0052B75900000001

> <PUBCHEM_MMFF94_ENERGY>
42.5859

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.397

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16032112266805025643
10608611 8 18411699863931974264
10967382 1 18410294726546806746
11132069 177 18339076107336359496
11206711 2 18337111172636024653
11471102 20 18409163320402258942
13140716 1 18122350343540134497
13221675 6 18410858784559657346
13380535 76 18410856577041737506
14115302 16 18187652465112104095
14144814 61 18409451362452433082
14325111 11 18338519633988145400
14576447 43 18129083693147139591
14911166 2 18410008874903378711
14993402 34 18341609343382612783
15196674 1 18410576141235589752
15442244 35 18193556666818564242
15536298 74 18342459188767161462
15775835 57 18340776939854919761
16945 1 18410299145915043626
18186145 218 18265617580544120916
193761 8 17690000458707354987
200 152 18201430389928217285
20201158 50 18410012156237469002
20510252 161 18272092656028377865
20588541 1 18412268366945618026
20871998 184 18272378610766799743
21029758 11 18271802449631223353
21267235 1 18410584988926664010
21501502 16 18266740190484857160
2334 1 17690001558124069705
23402539 116 18341886411717473239
23402655 69 18341324514199896485
23463225 33 18335422335655257626
23493267 7 17530958099310341161
23559900 14 18341333409636465224
2748010 2 18265339395501750853
3312278 4 18263084464683631450
34934 24 18337945796297948962
353137 74 18335415751449326403
5104073 3 18338800013932598488
528886 8 18411134779284796466
54173680 148 18265055923328883035
57005193 9 18335411391999719450
57096353 35 18410577296692673116
58051976 378 18339647845051675724
69090 78 18343580763167332839
8809292 202 18189339128929271570
9709674 26 18341619200364459030

> <PUBCHEM_SHAPE_MULTIPOLES>
291.09
6.28
2.12
0.69
1.16
0.18
0.06
-0.34
0.97
-0.63
-0.14
-0.31
0.05
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
625.683

> <PUBCHEM_SHAPE_VOLUME>
161

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$