5491798
  -OEChem-09042102573D

 37 39  0     0  0  0  0  0  0999 V2000
    0.3832    0.5681    0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5577    2.4589    0.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2261    1.7339   -0.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418   -2.8575   -0.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862   -2.6468   -0.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4872   -3.4111   -0.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859   -1.1925   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9223    0.1517   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9062    1.1410   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3836   -0.3912    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290   -2.2154   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6339   -1.5583   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676   -1.7186   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2531    0.7800   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7373    0.1909    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6160   -0.5671   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    0.4997   -1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3613    0.4345    1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791    1.0502   -1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424    0.9851    1.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3013    1.2930    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640    3.1072   -1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7166    2.1642    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6672   -0.8443   -0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256    0.3167   -2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603    0.2003    2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920    1.2901   -2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1270    1.1743    2.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2783   -3.4546   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446   -2.1945   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    1.7217    0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885    4.1479   -1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872    3.0927   -1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5547    2.6290   -1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100    2.5997    1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1742    1.3280    1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4785    2.9300    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  1  0  0  0  0
  4 29  1  0  0  0  0
  5 13  1  0  0  0  0
  5 30  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5491798

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_CONFORMER_ID>
0053CC5600000001

> <PUBCHEM_MMFF94_ENERGY>
92.1115

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.711

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18341340993741959008
10319926 262 18198321018927843768
10411042 1 17546446043143081222
10493431 412 18340776961973451473
10498660 4 18409729569012012884
10646746 165 18342172306563606416
10670039 82 18334583460276683340
10967382 1 18266178340417674927
1100329 8 17975977893012037219
11132069 177 18409729560274372045
12173636 292 18410851023437683389
12236239 1 17749663112943584520
12390115 104 18272103694310372425
12403259 415 17988363779987487880
12403814 3 17530958099104697349
12788726 201 17536887941713511770
13140716 1 17761776569295332123
14790565 3 18337685199131520589
14840074 17 17822306702843936140
15196674 1 18411700963179825383
16087824 20 18341610452798114823
16945 1 18339078323186562847
19784866 170 18335709312501158665
20510252 161 18342740758016738730
20715895 44 17752465595751968213
21033648 29 17632285831241354184
22149856 69 18192454995719278169
23366157 5 18042404638964703458
23402539 116 18268420407577245302
23557571 272 18200046143063738550
23559900 14 18272095976834240884
25147074 1 18339065017525767803
2748010 2 18411146813888960183
34934 24 18335977597844078869
350125 39 18265618676177597022
469060 322 18191886702019048891
5104073 3 18337394833909539979
5265222 85 18126573551814893078
59755656 215 18341336574742383278
633830 44 18130785599148385260
7064713 232 18409729560475124540
7097593 13 17753303428028373266
7808743 9 18337391660234915760
9981440 41 18334855021831071603

> <PUBCHEM_SHAPE_MULTIPOLES>
438.11
9.55
3.34
1.01
5.72
1.18
-0.08
-5.63
-1.46
-2.88
0.4
0.69
-0.56
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
967.569

> <PUBCHEM_SHAPE_VOLUME>
234.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$