54397714
  -OEChem-05042417133D

 30 32  0     0  0  0  0  0  0999 V2000
    1.5423   -1.9132    0.5969 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933   -2.7049   -0.1836 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0676    0.6516    0.3214 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980    0.2138   -0.5150 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519   -0.6409    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9602    0.4182   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835   -0.5934   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722   -0.9719   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595   -1.4751   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5446    1.0335    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351   -0.5840    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    1.5737   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311    0.6104    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4665   -0.9834   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3616    1.4238    0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5971   -0.1701   -0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7243    0.5711    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0580    1.6371   -0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7533    1.9037    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5518   -1.4190    0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700    2.4122   -1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3293    0.9301    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5259   -1.9140   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3093    2.3581    1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5121   -0.4833   -1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051    2.5306   -0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7590    2.6166   -0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6722    1.3090    0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7758    2.4616    1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3696   -0.1724    0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 17  1  0  0  0  0
  3 30  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
 11 17  2  0  0  0  0
 11 20  1  0  0  0  0
 12 18  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54397714

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
3
4
7
6
8
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.08
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 0.14
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.53
30 0.45
4 -0.57
5 0.04
6 0.23
7 0.09
8 0.29
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 donor
1 4 acceptor
5 1 4 5 6 8 rings
6 5 6 11 12 17 18 rings
6 7 10 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
19

> <PUBCHEM_CONFORMER_ID>
033E0B1200000001

> <PUBCHEM_MMFF94_ENERGY>
49.2081

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.517

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18113622278726551536
10411042 1 17472416547767397787
10498660 4 18131072623507880193
10906281 52 17968104187777604812
11089746 13 18343294899245670580
12107183 9 17762054341730029003
12236239 1 18412259527924002370
12507557 5 18187085078816252665
12596602 18 17603307059350105505
12633257 1 15574726810796533777
12644460 14 17749380439201779786
12916748 109 18342465845781801999
13583140 156 17240481438014367499
13785724 45 17616246988238457970
14739800 52 18058427929405900400
14767858 380 18200295694608815511
15196674 1 18410293618286865347
15342168 16 18333739013623723349
18222031 100 10881691260072171657
19489759 90 17918274268354546424
19784866 9 18334856099988564722
20157964 124 18263078830424744517
20300324 65 17917991702746253927
20645477 70 15984840207377289628
20715895 44 17977096865316109357
21421861 104 17822559509688866762
21524375 3 18411982455557951335
22950370 63 8934998183294677237
23402539 116 18202277017923488005
23402655 69 18343862208205645719
235170 7 15410901734105015785
23557571 272 17560520702363123743
23559900 14 18059860524116102670
300161 21 18341889671587230969
335352 9 18408886214156504758
3472631 163 18273217474252392677
34797466 226 16916509271400948564
351380 180 18202001040478769592
3545911 37 18411984667207425043
4214541 1 18410011073884455574
4325135 7 18412543233017323063
4340502 62 17385732370204527091
441001 317 18202563994690001241
46194498 28 13829831509948998849
465052 167 8069732018985683465
474 4 18187085074215206906
5104073 3 17968933236292424536
57724786 102 17313396659295716556
59755656 215 18270971150632390062
6328613 192 18261964063300629876
633830 44 18408605863786161374
8272917 22 18336547110128207566
9981440 41 18411420630939170883

> <PUBCHEM_SHAPE_MULTIPOLES>
378.14
12.22
2.12
0.81
0.19
0.53
0.02
-6.98
0.59
0.54
-0.01
0.11
-0.05
-1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
823.914

> <PUBCHEM_SHAPE_VOLUME>
207.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$