5281294
  -OEChem-04192418453D

 33 34  0     0  0  0  0  0  0999 V2000
    2.5992    0.1779    2.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    1.3360    1.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9783    1.1019   -1.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496   -2.4273    0.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1926   -1.0855   -0.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2635    1.6914   -0.3124 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -0.6311   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765    0.0611    0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6427   -0.2925    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762   -1.2642    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444   -0.7580   -1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2958    0.6484    0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724   -0.9835    0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7893    0.5328   -0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580   -0.4499    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0635   -0.1704   -1.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8256   -1.0238    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6783    1.1013    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0441   -0.3611   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0797    1.0327   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968    1.7639   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2853   -1.3046   -2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4409   -2.0139    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211    0.5607   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4424   -0.2642   -2.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8108   -2.1113    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.7123    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9113    2.8503   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646   -0.3074    2.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5132    1.3113    2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3425    1.5468   -0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9369   -0.4664   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0943    2.6492   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 29  1  0  0  0  0
  2 12  1  0  0  0  0
  2 30  1  0  0  0  0
  3 14  1  0  0  0  0
  3 31  1  0  0  0  0
  4 10  2  0  0  0  0
  5 19  1  0  0  0  0
  5 32  1  0  0  0  0
  6 20  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  2  0  0  0  0
  9 18  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 21  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281294

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.53
10 0.47
11 -0.15
12 0.08
13 -0.18
14 0.08
15 -0.14
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.53
20 0.08
21 -0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.53
30 0.45
31 0.45
32 0.45
33 0.45
4 -0.57
5 -0.53
6 -0.53
7 0.09
8 0.08
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 donor
1 3 donor
1 4 acceptor
1 5 donor
1 6 donor
6 7 8 11 12 14 16 rings
6 9 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
679

> <PUBCHEM_CONFORMER_ID>
0050960E00000003

> <PUBCHEM_MMFF94_ENERGY>
63.8285

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.612

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 16081092588975361148
10378564 45 17987803999445533558
10498660 4 18340769251874210825
10670039 82 18261121725265408244
11128504 68 15123788500421284616
11796584 16 9295291629298886493
12236239 1 17603865606766570147
12596602 18 16877665673212446905
12633257 1 15791733026934574322
12730499 353 17775289386917353302
13533116 47 15430309201188491200
13631057 29 17169279333170146667
13668630 136 14117517636324509149
14341114 328 17022903462549121688
14528608 73 18412824685812256887
15183329 4 16558756680466809249
15188451 53 11098149906804196785
15348495 7 12396592848803983653
15885798 251 9727633899386985491
17844677 252 17203335498426813049
19377110 9 17603310354101386523
193927 3 10087631637398481349
20511986 3 17385711526464397525
20645477 70 16630255740199936678
21033648 29 17917702513781491809
22061861 79 16988850449101845340
221357 26 17131836443157796400
22224240 67 13912606117359684920
22289505 5 17704352148030818784
22950370 63 12247681569221689027
23016692 55 10879996873798531578
23557571 272 18273220806977728439
23559900 14 18338237055073321695
26918003 58 12324240580990756415
2767999 5 17748827431807238389
2916195 48 18343014536438552088
29717793 49 14405194958364546544
300161 21 17894629228308434615
3060560 45 16774078475599757654
341906 21 18261386728509625801
3472631 163 18187654664784290732
34797466 226 17846502564609471285
3545911 37 18059859484243172615
46194498 28 17203615895556986972
465052 167 11023817396921599181
474 4 17458071472972371815
5104073 3 18261957328548816899
5281201 14 17275110500622381784
53794403 172 18192997247149626780
542803 24 17748827414732876767
5924683 9 13551774979704309657
59682541 52 16773518776303791092
6442390 28 18412823599085810958
67856867 119 18262792943915884059
7808743 9 18334577996687736092
8863177 126 12606533637956428541
960060 61 14620791604611157602

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
15.31
1.65
1.25
8.08
0.07
0.08
-5.89
-2.73
0.98
0.13
-2.27
-0.1
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
864.727

> <PUBCHEM_SHAPE_VOLUME>
215.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$