5281567
  -OEChem-04262416133D

 34 36  0     1  0  0  0  0  0999 V2000
   -2.4885    1.3918   -0.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3510    0.7891    1.7255 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8429   -0.2839    0.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0929   -1.8167    0.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2738    2.7864   -0.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022    0.0613   -0.4644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7896   -0.9748    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480    0.0308   -0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2484   -0.7321    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8599   -0.2239   -0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165   -0.1769   -1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    0.2848    0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351    0.3536    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464   -0.3278   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7244    0.4801   -0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132   -0.8493   -1.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8235    1.6467   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0858   -0.9052   -1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7116    0.4246    1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5658   -1.9583    1.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -0.1086   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803   -0.8997    1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134   -1.9848    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114    0.1783    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374   -0.3414   -2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084    0.8647    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7837    0.6545   -0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3279   -1.2991   -2.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604   -1.3869   -2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0970   -0.2105    2.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3168    1.3371    1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7401   -2.1259    2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2211   -2.8338    1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1517   -1.0860    1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  2  0  0  0  0
  8 24  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281567

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
28
11
15
2
25
16
27
26
13
3
9
5
22
24
6
21
10
19
4
14
20
8
7
12
18
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.43
10 0.03
11 -0.18
12 0.08
13 -0.15
14 0.08
15 -0.14
16 -0.15
17 0.71
18 -0.15
19 0.56
2 -0.36
20 0.28
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
4 -0.36
5 -0.57
6 0.42
7 0.14
8 -0.29
9 -0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 2 3 12 14 19 rings
6 1 6 7 9 15 17 rings
6 10 12 13 14 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0050971F00000001

> <PUBCHEM_MMFF94_ENERGY>
55.3502

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.68

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18200864176168935944
10912923 1 17312830376489325372
11315181 36 17822012025258433117
11545043 162 18412266112087638250
12107183 9 17538269644917556368
12236239 1 17095242531590250926
12403259 415 17988650678790384166
12507560 40 18131070415715043252
12596602 18 17967247620194517352
12616971 3 15051738560004639214
12730499 353 17775290474029298142
13167372 99 15482405174351000042
13583140 156 18131346384702033495
13668630 136 16298384677689016658
13675066 3 18202002126936378908
13760787 5 15698000712833366164
13955234 65 16988847142905988030
14211702 104 17530690909010489291
14341114 176 17989491835693482746
15081414 286 17132116862174003904
15183329 4 10953722405411366527
15188451 53 18041273361515725811
17349148 13 17240489121542184499
17844677 252 18410298024934269896
17857418 61 16515681160612111882
18222031 100 17095241436589855598
18785283 64 17985543592180478704
18927931 339 18409451410362010543
19433438 28 18343302569545317993
19489759 90 18333729109371038061
200 152 15430032158443703101
20645477 56 17917706920117217927
20645477 70 16988564542219980406
21033648 144 15840969161953298464
21033648 29 17846202346042267705
21065199 12 18271808990612837383
21065201 7 18335707087465291959
21728266 224 17967808366977252867
22122407 14 15410346558464615387
22646028 1 16877943849363837767
2303208 19 18131082514775404086
23402539 116 16950559978513876903
23557571 272 18412831278281289429
23559900 14 18195256524526956198
268830 7 16486982760671785019
29717793 49 15864065464625605662
3545911 37 17561363998122811606
5104073 3 18271530775574593291
559249 180 17095516301933871779
573450 72 17821446846327741933
602551 16 18261114101403019162
90127 26 17846501379003396805

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
15.24
1.68
1.35
0.78
0.58
0.16
-1.76
4.89
-3.59
0.12
1.41
-0.28
2.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
828.963

> <PUBCHEM_SHAPE_VOLUME>
209.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$