9577105
  -OEChem-05132405523D

 33 34  0     0  0  0  0  0  0999 V2000
    5.6557   -0.8331   -0.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2744   -0.4896    0.6488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7324    0.0085   -0.5494 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990    0.5462    0.6444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020   -0.3680    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610   -0.1162   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477    0.9012   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080    0.2011    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853    1.2149    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4727   -1.4877    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779    0.8838    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8298   -1.3637    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352    1.0076   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5099   -0.5070   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1811   -1.1951    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352   -1.5198   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2448    1.9187   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4812    1.1985   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    2.2376    0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0780   -2.4705    0.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5636    1.7814   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4625   -2.2473    0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9172    1.9908   -0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026   -1.3620    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551   -1.9980    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7009   -2.5431   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790    1.9581   -1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371    1.6664    0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    2.9235    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2511   -0.8597   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3579    1.5305    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5470    1.0059   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1944    2.0104   -0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 30  1  0  0  0  0
  4  8  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9577105

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.54
15 -0.14
16 -0.14
17 0.14
18 0.37
19 0.15
2 -0.46
20 0.15
21 0.15
22 0.15
23 0.15
24 0.4
25 0.15
26 0.15
3 -0.87
30 0.4
4 -0.49
5 0.1
6 0.1
7 -0.12
8 0.42
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0092229100000002

> <PUBCHEM_MMFF94_ENERGY>
68.2491

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18260265270041753993
10366900 7 15267347335571761991
10595046 47 18342737420906329157
10835480 77 18340763840183996688
11287383 113 18335140924876307162
11471102 20 18341897411566464000
11719270 70 18272084986250975990
12107183 9 17620760487621923251
12236239 1 16845575309458214915
12730499 353 18260835890358821746
12916748 109 17748827406137862353
13668630 136 16989128651345131590
14528608 73 18412545444255450492
14848160 23 11239995651350972433
15183329 4 18343019948339989961
15196674 1 18411138069050383978
15242439 84 18410293609760351307
15475509 35 13038638284921052492
15961568 22 17677052472941963060
17834072 33 18272087218615273766
17834072 8 18410576167089926158
18222031 100 14620797115112298984
200 152 17704353273159048555
20281389 69 17821722815483712637
20645477 56 18259701216434796345
20645477 70 18201723925342179582
221357 26 18341610386775101756
2215653 11 18273209790402516445
22289505 5 18412542111403455324
23402539 116 18187921828296883375
23402655 69 18413670231517895334
23557571 272 18187929438952740556
23559900 14 18341888640589514409
2871803 45 18410857642493859146
29717793 49 17703796894705998300
300161 21 18410287034202240505
3004659 81 18410293584518055202
3545911 37 18334576841156956133
4073 2 18041284365290516914
4214541 1 18411702067112845665
5104073 3 18408886247703600610
542803 24 15574713603465987547
59755656 520 16443345377606352963
633830 44 17895190069021736170
77779 3 18411139142834211114
9709674 26 18336833107689689330
9971528 1 17822012021485731596

> <PUBCHEM_SHAPE_MULTIPOLES>
349.62
14.9
1.68
0.72
5.69
0.04
-0.01
3.5
3.13
-0.82
0.03
-0.02
-0.02
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
738.422

> <PUBCHEM_SHAPE_VOLUME>
195.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$