69722040
  -OEChem-04192422383D

 32 32  0     1  0  0  0  0  0999 V2000
    3.8422   -0.2485    0.3374 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2970    0.9401   -1.1366 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2855   -1.2679   -1.2567 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8783   -0.3496   -0.9008 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9260   -1.7235    0.9962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2085    2.2313    0.7021 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1202    0.8798    1.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839   -0.2542    0.6064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506    1.7025   -1.5198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537   -0.1001    0.0532 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0895   -0.6320    1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2779   -0.2051   -0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055   -0.5081    0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339    1.3915   -0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2431    0.6469    0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0747   -1.5490   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5502    0.7610    0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3817   -1.4351   -0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1195   -0.2801   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -0.6672   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871   -1.6868    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138   -0.1007    2.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588   -1.1505    1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8180    1.4630    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092   -2.4529   -0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1253    1.6595    0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8249   -2.2454   -1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    0.9992   -2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5924    2.6640   -1.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1373   -0.1916   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8414   -0.3454   -0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7191   -1.9641    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69722040

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
9
46
38
39
40
17
7
42
15
30
6
33
31
37
28
43
25
4
12
44
18
36
14
16
8
35
19
29
21
45
10
23
20
34
41
22
11
26
27
32
24
2
5
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.24
10 0.33
11 0.14
12 0.95
13 -0.14
14 0.57
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.34
23 0.36
24 0.15
25 0.15
26 0.15
27 0.15
28 0.37
29 0.37
3 -0.34
30 0.15
31 0.5
32 0.5
4 -0.77
5 -0.77
6 -0.57
7 -0.7
8 -0.9
9 -0.8

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 8 donor
1 9 donor
4 1 4 5 7 anion
6 13 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0427DFB800000001

> <PUBCHEM_MMFF94_ENERGY>
6.3848

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.708

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410294731337789179
10366900 7 18412553102477746442
10922049 32 8214147364918971633
11132069 177 18410576171569509625
11370993 70 17775565342760952911
11401426 45 18335416881083708587
12236239 1 18408039603040312371
12916748 109 11025797591514090927
13533116 47 17458894969492027410
13583140 156 16415190131608277083
13675066 3 18040437685296436273
14289901 80 16630530626227251515
14943859 89 12468636136089375491
15309172 13 12391516369000138737
15342168 16 17130409397941316672
15375358 24 18060420218215216599
15788980 27 17676486146721382395
15848700 24 18333729130487289020
16752209 62 17604423007585295848
17834072 14 18060138760518257705
17834072 33 17632574989202211809
1813 80 18187091637062470165
18186145 218 15068626002018878353
19784866 240 14635412846467104296
200 152 18334013878207934602
20279233 1 17561089107093867991
204376 136 12823292412132733845
20645477 70 15574710262519580138
21250096 35 18411416219796085267
22485316 2 18413386540285409995
23175994 123 16805326583054917229
23402539 116 18335136479543035678
23419403 2 18119780690509396244
23557571 272 17774731856922437576
23559900 14 17775005678351485194
2637199 183 9871753515789940212
31174 14 18060126674786541128
34797466 226 16916792945332330065
458136 41 10447662308829728533
474229 33 11239994568882239301
4990 188 11169906169740721528
5104073 3 18272091638701189507
5283173 99 18337382730581325573
573450 72 18342451517897685395
633830 44 9223235147815412673
7164475 11 17750228123969728828
81228 2 18191042113437320233
9882013 296 12535352289923561639
9971528 1 18186799180181261852
9981440 41 17182497829125637081

> <PUBCHEM_SHAPE_MULTIPOLES>
346.87
10.27
1.67
1.16
0.69
0.32
-0.11
-2.7
-0.14
-0.24
-0.08
0.55
0.1
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
704.373

> <PUBCHEM_SHAPE_VOLUME>
203

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$