63563281
  -OEChem-04252409173D

 37 38  0     0  0  0  0  0  0999 V2000
   -0.5050    1.7964    0.6074 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8486   -2.7414   -0.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580   -0.1777    0.7517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7546   -1.0168   -1.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624   -0.7781   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6858    0.1863   -1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843   -0.1374    0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0380    0.5005    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8593    0.4231    0.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5177   -0.1598    1.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3739    0.6129    0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0066    0.2052    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561   -0.7085    0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796    1.5153   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787   -0.3120   -0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994   -2.1182    0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023    1.9120   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518    0.9982   -0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5150   -1.2308   -2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2665   -1.9030   -1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8024   -0.1351   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506   -1.7402   -0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1992    1.0575   -1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6026   -0.0015   -2.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8024   -0.2005    0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4749    1.5043    0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9886    0.8580    1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508    0.3180    2.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434   -1.1969    1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935   -1.1460    1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218    2.2840   -0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -1.0106   -0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8117   -2.7028    0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692   -2.1430    1.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5385    2.9319   -1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4037    1.3070   -1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621   -3.6469    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 16  1  0  0  0  0
  2 37  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63563281

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 0.2
11 0.57
12 0.12
13 -0.14
14 -0.15
15 -0.15
16 0.42
17 -0.15
18 -0.15
2 -0.68
27 0.15
3 -0.55
30 0.37
31 0.15
32 0.15
35 0.15
36 0.15
37 0.4
5 0.14
7 -0.28
8 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 donor
6 12 13 14 15 17 18 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
03C9E61100000001

> <PUBCHEM_MMFF94_ENERGY>
32.2894

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 16988844994883652033
11471102 20 18334299773138613512
12236239 1 18131636677009115168
12553582 1 18060421326369182531
12670545 2 18130787845669397727
12670546 177 18186794825031975071
12730499 353 17822298984977082835
12788726 201 17703238304118353505
12916748 109 15864072061895585365
14251757 17 17240479174419143077
14576447 43 18200869672935946039
15183329 4 17988917839686056789
15375358 24 17748828531197494552
15537594 2 18059861679414845391
16752209 62 17131830954479534231
17818456 19 17412753808622664361
17870717 6 16558761126290964149
1798214 20 18131344220006860999
18186145 218 17385723595206578273
18915474 69 18060420235305090398
19862831 5 18060424641793829769
200 152 18341898484839056016
20645476 183 18272087249112945079
20645477 56 16588029038873609049
20645477 70 18261399927149848506
21054139 6 18200304537282287558
21065201 7 15625949698738102659
221357 26 18187355520354692541
22289505 5 17967809418943696700
231179 274 17167860889569873072
23402539 116 18272094915692806596
23402655 69 18408609166747692004
23557571 272 16733276732600352923
23559900 14 18113621188253108754
23598291 2 18128266583786470986
2838139 119 15287074859940528998
2871803 45 18410299082049716388
3060560 45 18336273405385177926
351380 3 17560801056859733583
4028521 119 17167856465843359021
4072396 5 18113607998672514176
495365 180 18336825402898084160
5281201 14 17676207944298716085
53917941 68 17978230788342725788
543358 83 18338240349397120648
59682541 52 18266434582941420983
602551 16 15913323615413866150
603831 33 18273218586094703000
633830 44 17968090877151669745
7164475 11 18267864978169769656
8272917 22 18337961099176792846
960060 61 18342734122218478253

> <PUBCHEM_SHAPE_MULTIPOLES>
353.71
10.57
1.9
1.31
4.66
0.7
-0.12
-1.02
-3.59
-2.29
-0.13
1.26
0.02
-0.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
736.251

> <PUBCHEM_SHAPE_VOLUME>
199.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$