6441006
  -OEChem-04252406523D

 47 48  0     1  0  0  0  0  0999 V2000
   -1.9169   -1.9126    1.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9841   -0.6977   -0.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800   -0.0469    0.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4713   -4.0488    0.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7937    2.4628    1.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4173   -0.7503    1.6334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563   -0.6638   -0.1652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7264   -0.5673    0.6888 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8413   -0.4224    0.6488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0240   -0.1799   -0.0630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5576   -2.0917   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0073    0.9891    1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511   -2.8412    0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604    1.0478   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208    2.1489    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947   -2.6586   -1.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492    2.1840   -0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0142    0.9150   -2.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650    2.8158   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846    2.5698   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4346    2.4652    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926   -0.5664    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2181   -0.1589   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0873   -0.5804   -1.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420    0.5885   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4685   -0.0047   -1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6052    0.0568    1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564   -1.1411    1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3029   -1.0480   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071    1.0635    1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2103    1.1449    1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624   -2.0755   -2.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569   -3.7084   -1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9191    0.0456    0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184    2.9625   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0352    1.8116   -2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0345    0.7422   -1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198    0.0740   -2.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218    3.6025   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258    2.5243    0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760    3.6080   -0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915    1.9518   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -1.6680   -2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112   -0.1156   -2.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9648   -0.2994   -2.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0220    0.9198   -0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3318    0.8960    0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 34  1  0  0  0  0
  4 13  2  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6441006

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.43
10 0.42
11 -0.12
12 0.14
13 0.71
14 -0.28
15 -0.28
16 -0.3
17 -0.14
18 0.14
19 -0.14
2 -0.43
20 0.14
21 0.54
22 0.71
23 -0.12
24 0.14
25 -0.3
3 -0.68
32 0.15
33 0.15
34 0.4
35 0.15
39 0.15
4 -0.57
46 0.15
47 0.15
5 -0.57
6 -0.57
7 0.14
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 1 7 8 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
13

> <PUBCHEM_CONFORMER_ID>
0062482E00000001

> <PUBCHEM_MMFF94_ENERGY>
79.7331

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 17895195450810787554
11578080 2 17343212227795983904
12035758 1 18339939198184077131
12054548 360 18122073258289213756
12788726 201 18200872877414598416
13140716 1 18268709596320338498
13149001 5 18267567160794843229
13583140 156 16878238475952765712
14251757 5 18335711584591722782
14790565 3 18338812104108254817
15163728 17 17461724982829449829
15209289 33 18131352964539501577
16728300 4 17534318077738006243
16752209 62 18339633430777277352
16945 1 18409166597398963458
17357779 13 18202844340174825900
17492 54 18188201009840530469
20775438 99 17191458758660431343
20905425 154 17978517755991666892
21069387 34 15841547509258740334
22182313 1 18267297814737230584
22907989 373 18339939180793217756
23227448 37 18263645220209165756
2334 1 17979630461532090298
23557571 272 18269552900754395336
23558518 356 17548130031057388536
23559900 14 18198058282593790816
23566358 2 18265619960341560100
238 59 18193812909046761389
2748010 2 18125997402108308906
2818148 4 17904219356997686415
34934 24 18335413591407752864
484989 97 18189606328252491407
70251023 43 17334485502854279206

> <PUBCHEM_SHAPE_MULTIPOLES>
479.27
7.36
3.76
1.53
6.12
1.25
0.48
-1.09
2.02
-1.99
-0.16
-0.21
0.21
0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
1003.014

> <PUBCHEM_SHAPE_VOLUME>
269

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$