9574235
  -OEChem-10091913123D

 36 37  0     0  0  0  0  0  0999 V2000
   -4.2483    1.8477   -0.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8939   -0.3896    0.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870    1.8941   -0.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999    0.0210    0.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121   -0.3129    0.0463 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8143   -0.5439   -0.0225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7657   -0.8313    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127    0.5969   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5386   -0.5257    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264    0.4442   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917   -1.9540    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9781   -1.8012    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203   -0.9910    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717    0.2633   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7509    0.6981   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121    1.0531   -0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5049   -0.9157    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5062    2.5094    1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5363   -0.3911   -1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4227    0.6047   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8426   -1.2761    0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014    1.3327   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1700   -2.9543    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6155   -2.6800    0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0630   -2.0271    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0402   -1.3012    0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661    1.9828   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8002   -1.5502    1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5761    2.6527    1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2220    1.9390    1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9371    3.4901    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3654   -1.3421   -1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1752    0.4393   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6110   -0.2673   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2176    1.1762   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1798   -2.1898    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  2  0  0  0  0
  5 15  1  0  0  0  0
  5 26  1  0  0  0  0
  6 20  2  0  0  0  0
  6 21  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 27  1  0  0  0  0
 17 21  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9574235

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
10
4
9
7
5
2
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 0.3
14 0.09
15 0.54
16 -0.15
17 -0.15
18 0.28
19 0.28
2 -0.36
20 0.16
21 0.16
22 0.15
23 0.15
24 0.15
25 0.06
26 0.37
27 0.15
28 0.15
3 -0.57
35 0.15
36 0.15
4 -0.51
5 -0.37
6 -0.62
7 0.09
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0092175B00000001

> <PUBCHEM_MMFF94_ENERGY>
79.5986

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.608

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18051975016375928911
10595046 47 18335985380256299470
11315181 36 18333735740579062009
11524674 6 16558753455474495743
12107183 9 17831293904930815794
12166972 35 18272932751679279584
12236239 1 17967812764696716123
12616971 3 12751233735594106163
13073987 5 18408604790471130938
13167823 11 18335137630990150250
13533116 47 17989207010880320626
13668630 136 16128660772795681454
1420 363 12391516407670727358
14251764 18 18408040710994129436
14341114 176 18261116313073390424
15042514 8 18193840568964019691
15183329 4 18334012779123548802
17844677 252 18339931514492897848
19489759 90 18059857264098411059
20281389 69 18259702294065763164
21033648 29 17274526673091209786
21236236 1 18413108338559263849
21267235 1 18335989743974785747
23081809 10 18187086161474864046
23198884 109 18410856564298799377
23402539 116 18343861117141560253
23522609 53 17970374584299295484
23536379 177 18335421262182543610
23559900 14 18266734860699812657
23569943 247 16951957355004151722
29717793 49 18341898502556917622
300161 21 18186797015549575042
3004659 81 18260831489014050162
34797466 226 17489595601560764772
3545911 37 18410856572630394375
4073 2 17749395927207361514
4214541 1 18409730664049136713
5104073 3 18334293189032857816
542803 24 18410856568651827786
54446538 1 18411418423019596317
559249 180 18410853226777069898
59755656 215 18335137574907844078
59755656 520 17458058296619843779
6327066 14 18118398437723195541
6328613 192 18260837029168785268
9965369 4 18336262357948629235

> <PUBCHEM_SHAPE_MULTIPOLES>
399.62
18.89
1.92
0.82
11.56
0.62
-0.03
0.24
-2.09
-1.9
0.42
-0.4
0.13
-1.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
848.714

> <PUBCHEM_SHAPE_VOLUME>
222

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$