12005480
  -OEChem-04232410463D

 33 35  0     0  0  0  0  0  0999 V2000
   -4.2450    2.3236   -0.4639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3464    0.3936    0.5995 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3015   -0.4486    0.5209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5114   -0.3341   -0.2395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280   -0.5195    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8219    0.1544    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807    0.2110   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320   -0.0290    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8051    1.6308    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.9041    0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2317    1.6737   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9930    0.4300   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156    0.8506    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161    2.3296   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384   -1.3332   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1931   -0.8722   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5016   -2.4976    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -1.7537   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5895   -1.6775   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1450    1.3723    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983    2.2267    0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -2.5322    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5613    1.8663    0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820    3.4074   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142    1.1905    1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234   -2.0475   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1837   -1.2126   -0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208   -3.5715    0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721   -2.7676   -0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8285    2.4022   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5882    1.3258    1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9177    1.1286   -0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5847   -2.0944   -0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 25  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  2  0  0  0  0
  9 14  2  0  0  0  0
  9 21  1  0  0  0  0
 10 17  2  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 33  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12005480

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 -0.15
11 0.47
12 -0.14
13 -0.15
14 -0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.16
2 -0.46
20 0.14
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.49
33 0.15
4 -0.62
5 0.09
6 0.35
7 0.4
8 0.1
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00B7306800000002

> <PUBCHEM_MMFF94_ENERGY>
74.7367

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.556

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18260548887769717749
10411042 1 18048598420092640195
10498660 4 18261670376929705252
10595046 47 18334576875954550878
10616163 171 18411700967401206095
10680689 15 18334584528995448459
10835480 77 18342731914869662240
11405975 8 18339643322371803410
12107183 9 17758671153516173930
12236239 1 17530677714769968346
13167823 11 18335980896326669538
14508225 48 18264756827008504309
14790565 3 17764031264154663473
15196674 1 18411419488540491006
15352361 1 18411701023235183230
15961568 22 18041281088653041652
17492 89 18410857620982963278
17844677 252 18411426111448802104
200 152 17775284963005618634
20300324 65 18408886239166549097
20645477 56 18335983086580551433
20645477 70 17846504691024750774
20871999 31 18408600362106634379
21065201 7 18336259076952278906
21236236 1 18341613703280683857
21267235 1 18336270149726367715
21315763 129 18409164433579783128
221490 88 18340771532891871344
22393880 68 18338521833570875686
2297311 6 18411707616258058383
23402539 116 18260543450804941870
23557571 272 18413394245562195076
23559900 14 18340477967250374337
2871803 45 18410009944677750570
3004659 81 18336266739696544242
3268164 11 17603861195782306087
34797466 226 18059868306802565020
3545911 37 18411421691943265776
4073 2 18187370947950890834
4214541 1 18410856534065242568
4325135 7 18336267933401702980
5104073 3 18341612586314933122
5283173 99 18409445852036090728
559249 180 18263358093034920586
67856867 119 18115873082409070044
77779 3 18411702063081473030
9709674 26 18270404888716312566

> <PUBCHEM_SHAPE_MULTIPOLES>
390.78
12.93
2.52
0.69
12.11
0.13
-0.01
-0.58
-1.52
-2.49
-0.2
0.13
-0.03
0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
858.95

> <PUBCHEM_SHAPE_VOLUME>
209.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$