67593068
  -OEChem-04262402083D

 34 35  0     0  0  0  0  0  0999 V2000
   -4.4114   -0.2611    0.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232   -1.7291    0.4696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3264    0.8050   -1.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8178   -1.2067   -0.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745    0.4434    0.1710 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794    0.9046   -0.2527 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7356   -1.2526   -1.0221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054    0.2667    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605    1.3612    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302   -1.0053    0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0650   -0.0880    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4678   -0.0317    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403    1.1841    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100   -1.1827    0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788   -0.5289    0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584   -0.8842   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7815    1.2884    0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -0.3719   -0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901    1.7035    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2374    0.6351   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5218   -0.0499   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649    2.3590   -0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2358   -1.9011    0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510    1.3980   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1695    2.0657    0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6145   -2.1754    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398   -1.9180   -0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0678    1.9952    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3888    2.7209    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4731    1.5028    0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7610    0.9369   -1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6369   -2.2429   -0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6694   -0.8752   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1735    0.3830   -1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 15  2  0  0  0  0
  3 21  1  0  0  0  0
  3 34  1  0  0  0  0
  4 21  2  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 24  1  0  0  0  0
  6 18  2  0  0  0  0
  6 19  1  0  0  0  0
  7 18  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67593068

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
7
13
10
11
2
6
27
22
15
12
24
8
23
18
9
19
26
16
14
3
4
5
25
17
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.36
10 -0.15
11 0.08
12 0.09
13 -0.15
14 -0.15
15 0.54
16 -0.15
17 -0.15
18 0.41
19 0.16
2 -0.57
20 0.34
21 0.66
22 0.15
23 0.15
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
32 0.4
33 0.4
34 0.5
4 -0.57
5 -0.55
6 -0.62
7 -0.9
8 0.12
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0407636C00000001

> <PUBCHEM_MMFF94_ENERGY>
72.2774

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.808

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 17916872322305154318
10087517 78 15647043829960544885
10968037 39 18409449198369053985
11524674 6 14836402549695727445
12011746 2 18409449184967284913
12236239 1 17704357658088653209
12516196 113 18272087214684641193
12616971 3 10087629399836500147
13533116 47 17385995123123564418
13668630 136 17775288257140267311
13685833 64 11024109853986916552
14123256 10 18410573985615674805
14251757 52 16226338092358598292
14251764 18 10809351039964112705
14251764 46 18411135835609068962
14528608 73 18411698794141894928
15048467 5 14634868643882171557
15183329 4 18410293579727099041
15849732 13 18335700568327370767
1813 80 13901916609400549954
200 152 17847062172767093553
20281389 69 16877936131418571685
20645477 70 18059583438986202854
21150785 3 16200151032040572216
21236236 1 18343023242854745497
21267235 1 18341339936984221130
21315759 40 16630810993228974382
221357 26 18343585127492519568
2215653 11 18412827992815846280
23035841 295 15554446306169185071
23402539 116 18335419101471251615
23559900 14 18341326812039373321
29717793 49 17917998261045335460
300161 21 17676203580480211002
3004659 81 18408886231098704576
3009799 131 17894628150235044885
335352 9 18411987954028616190
34797466 226 16487262114156385968
3545911 37 18260269646149347970
4073 2 17895481426481059058
4325135 7 18272932721571699677
4463277 17 18410009936351261257
59755656 215 18333735689240258830
59755656 520 17386000693854896243
6438161 24 18335698292369841034

> <PUBCHEM_SHAPE_MULTIPOLES>
393.75
19.06
1.5
0.82
10.49
0.07
0.08
-0.03
6.64
-0.99
-0.07
0.25
-0.05
0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
841.444

> <PUBCHEM_SHAPE_VOLUME>
216

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$