5384048
  -OEChem-04242421133D

 30 32  0     0  0  0  0  0  0999 V2000
    1.2008   -2.3194   -0.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    2.3230   -0.4292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169   -0.0034    2.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127    0.0018   -0.5209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101    0.0031   -0.8218 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952   -0.6959   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966    0.6959   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370   -1.1535   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.1565   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0362   -1.4267    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0390    1.4238    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2054   -0.7080    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2068    0.7023    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676    0.0009    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7937    0.0003   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6598   -0.0017    1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236    0.0020   -1.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1302   -0.0024    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7580    0.0019   -1.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6136   -0.0006   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364   -2.5102    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0413    2.5073    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607    0.0042   -1.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287   -1.2420    0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1312    1.2341    0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0343   -0.0004    1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8207    0.0038   -2.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7866   -0.0043    1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2283    0.0033   -2.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6852   -0.0011   -0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  3  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5384048

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.05
15 0.01
16 0.54
17 -0.15
18 -0.14
19 -0.15
2 -0.57
20 -0.15
21 0.15
22 0.15
23 0.4
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
4 -0.1
5 -0.52
6 0.09
7 0.09
8 0.54
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
5 4 6 7 8 9 rings
6 15 16 17 18 19 20 rings
6 6 7 10 11 12 13 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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0052277000000001

> <PUBCHEM_MMFF94_ENERGY>
54.728

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.616

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17822845494582016088
10688039 33 18040713641035255492
10912923 1 17704069603237830083
11545043 162 16732988652217453953
11796584 16 16298102060561774178
12107183 9 16625203307812941995
12166972 35 18130502028634244713
12236239 1 17704069598932222535
12507557 5 18410293644520938345
12596602 18 17632291306675725155
12916748 109 15698001846536050410
13631057 29 17844234332699967583
13675066 3 17676488371335061182
14252887 29 18410015395191449350
14341114 328 17418096515809856009
14386348 63 17749111080032184147
14573314 32 17022896822366216687
14739800 52 16414615199334300384
15375358 24 17967532367904424883
15788980 27 17676486159347905935
15961568 22 15554150575963924538
16988056 13 14388639289779115801
17844677 252 16370447752173558877
19489759 90 16732978722316044103
200 152 18271801320355069621
20279233 1 17894354367312548659
20511986 3 17774991354952233065
20645477 70 18335696109655808686
21033648 29 18114444730641407829
21033650 10 16270551636153626480
21065198 48 17489592212472813579
21065201 7 16298383591447061545
21267235 1 18337671920041512006
21641784 216 18042139695317194060
23402539 116 15769769165425731653
23557571 272 17023460841777018974
23559900 14 17240481403163973201
239999 70 17458064863808805810
26918003 58 18259706705144512041
300161 21 17489866016901456853
3004659 81 15068613839351881352
3268164 11 15339114616170435449
34797466 226 16226059881240813430
465052 167 18186518779178886698
474 4 18272372017875591904
5104073 3 18263915541414648632
542803 24 17489587870271186493
602551 16 16008752441391207464
7495541 125 16805327716578260372

> <PUBCHEM_SHAPE_MULTIPOLES>
384.02
13.14
1.47
1.24
4.81
0
-0.41
-0.01
-1.77
-2.02
0.18
1.96
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
852.698

> <PUBCHEM_SHAPE_VOLUME>
204.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$