12017578
  -OEChem-05092406153D

 34 35  0     0  0  0  0  0  0999 V2000
   -0.1346   -1.9552   -0.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6602    2.4337   -0.0381 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7477    0.2093    0.0624 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050    1.1558   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4784    0.7348   -0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963    0.3072   -0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    0.5976    0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912    1.1340    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345    2.4571   -0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673   -1.0893   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3535    0.6321    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243   -1.6056    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4991   -0.7563    0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491   -1.0999   -0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6143    0.1890    1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4238   -3.3441   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167   -0.2003   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189    1.4684   -1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523   -0.1183    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    1.5680    0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754    3.3980   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394    3.2518    0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1909    1.2924    0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6383   -2.6662    0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4674   -1.1774    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138   -1.0555   -1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235   -1.8621   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778   -1.4485   -0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454   -0.0507    0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815   -0.5428    1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6432    1.1763    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629   -3.6638   -0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7095   -3.6206    0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5023   -3.8839   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12017578

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
15
12
1
9
4
8
5
2
13
16
14
10
6
11
7
17
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 0.27
15 0.27
16 0.28
2 0.03
21 0.15
22 0.27
23 0.15
24 0.15
25 0.15
3 -0.81
4 -0.18
5 0.18
7 0.27
8 -0.15
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00B75FAA0000000F

> <PUBCHEM_MMFF94_ENERGY>
39.0498

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.538

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18050293857851694941
11132069 177 18410858741609880529
11680986 33 17903929859533743789
12251169 10 18341891939556875080
12553582 1 18194409020179060590
12633257 1 18129931382304631576
13140716 1 18194123146928875091
13862211 1 18409727404844491091
14178342 30 18269858457660396161
14420673 8 17831852457508476954
15006816 218 18196374723615738102
15042514 8 18337393850056424131
15209294 21 17845389764611572169
16945 1 18337972116311239053
17804303 29 18412833486121254908
19049666 15 17914901937601724836
193761 8 17905332819127554877
200 152 14851599969271057856
20028762 73 17985838257687908335
20510252 161 18272089357694025952
20645476 183 17606706843655098383
20871998 184 18411699876521295316
21650355 55 18339071691836101296
22182313 1 17900836950747746701
22959321 94 18334006220703154762
23184049 29 17906735056755754326
232386 152 18336834211538105804
2334 1 18050298251872452461
23402539 116 18271515485780877423
23419403 2 16911962855682317789
23463225 33 18334582351420661940
23559900 14 18342466898544681732
257057 1 17693084584438992559
2748010 2 17903372411518000325
43471831 8 18263082123879144771
465052 167 17823717432787511259
58807428 26 18338525131662407235
84936 31 16270528408870581702
90316 7 18260545597909476852
9709674 26 18342741840660097382

> <PUBCHEM_SHAPE_MULTIPOLES>
313.44
6.67
2.84
0.85
6.91
1.24
-0.09
0.57
-2.09
-1.37
0.43
0.53
-0.03
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
660.541

> <PUBCHEM_SHAPE_VOLUME>
179.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$