5384654
  -OEChem-04172423223D

 32 33  0     0  0  0  0  0  0999 V2000
    5.4341   -2.0340   -0.9201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0791   -1.6781    1.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776   -0.0963    0.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8894    0.6795   -0.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151   -0.0522   -0.5424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892    0.2906   -0.5753 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9661    0.5314    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9105   -0.1675   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542   -0.6692   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8605   -1.0768    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6422    0.7426    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6037   -0.4416   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206    1.5016    0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3931    1.0422   -0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8732   -0.8980   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1761   -0.8192    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1422    1.3071    0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6999    1.3327   -0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7672    0.0870    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6911    0.4183   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267   -1.4002   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4804   -1.9756    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    1.6420    0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410   -1.3452    0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774    2.3962    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097    1.7391   -1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9867   -0.9109   -1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118    1.1431   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7874    2.0245    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0700    2.2320   -1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264   -2.5671   -1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5888   -2.4272    1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 31  1  0  0  0  0
  2 16  1  0  0  0  0
  2 32  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 27  1  0  0  0  0
  6 12  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  3  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  3  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 21  1  0  0  0  0
 10 16  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5384654

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
40
5
33
56
2
52
46
4
35
49
34
6
51
3
15
39
48
45
12
31
50
47
44
30
54
18
53
20
32
17
36
22
43
38
13
16
55
25
29
19
41
37
9
27
11
23
21
26
8
24
10
14
28
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.53
10 -0.15
11 -0.05
12 -0.05
13 -0.15
14 -0.15
15 0.09
16 0.09
17 -0.14
18 -0.14
19 0.54
2 -0.53
20 0.54
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.4
28 0.4
29 0.15
3 -0.57
30 0.15
31 0.45
32 0.45
4 -0.57
5 -0.5
6 -0.5
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 7 9 13 15 17 19 rings
6 8 10 14 16 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
119

> <PUBCHEM_CONFORMER_ID>
005229CE00000001

> <PUBCHEM_MMFF94_ENERGY>
47.235

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.242

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18338789118096830000
10299344 5 16515684437809159536
10912923 1 16272203115297660789
10968037 39 9799691506968743577
11089746 13 15482666905684394856
11315181 36 17748828536131012189
12091667 2 18273492382181500325
12236239 1 16153428350253304085
12516196 113 18409729573254310412
12616971 3 17203603787547963428
13073987 5 18129945581376964232
13167372 99 17489594415564326537
13533116 47 16773801355751968814
1420 363 18408042913742614133
14341114 176 18413111679505646073
14933364 13 18409730672850321192
15183329 4 18411982429566270730
15348495 7 18339360889147796465
17844677 252 18259708912425892972
18222031 100 16660362610045207439
18927931 339 17821732754428256659
19433438 28 18408601478550562289
19489759 90 17967812752265397505
20645477 70 18131071498664272678
21033648 29 18200576056292879409
21623969 137 18202850950039986302
220451 1 17561364015165485462
2297311 6 18113623365617184197
2303208 19 18409457976596827063
23035841 295 16732700549610054009
23522609 53 15430896297094415581
23536379 177 18202282489685351745
23559900 14 18335698373314492281
239999 70 18408323290036001946
2767999 5 15554447405142885417
29717793 49 14273730734103727618
300161 21 16988555831857413972
3004659 81 17531251664540927316
351380 3 15791728620039607169
3545911 37 18260828177098308373
4073 2 18261394507133346522
4325135 7 12035449432803255480
5104073 3 18340768135119092536
542803 24 15574433215226746653
59755656 215 18260266313291993747
9995097 60 18413388730676539535

> <PUBCHEM_SHAPE_MULTIPOLES>
378.15
20.06
1.49
0.89
1.16
0.21
0.05
1.73
2.21
-0.3
0.03
0.08
0.04
2.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
807.061

> <PUBCHEM_SHAPE_VOLUME>
207.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$