54186476
  -OEChem-05072418193D

 31 33  0     0  0  0  0  0  0999 V2000
    1.4648   -1.6931   -0.9532 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7422   -1.4120    0.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038   -2.1427   -0.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2907    0.0488   -0.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725    0.3481    0.4632 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242   -0.6849   -0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    0.3599    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549    0.0993   -0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066   -0.6811   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839   -0.9659   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4296   -0.1751    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1133   -0.8093   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0145    1.3128    0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8556    1.3710   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9386    0.1468    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984    1.1950    0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4050    0.8218    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310    2.3681   -0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1058    2.0936   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0695   -1.6012    1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311   -1.6295   -1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030    2.1355    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796    1.6097   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0507    1.9330    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4158    0.6833    0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998    3.3569   -1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8649    2.8705   -0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1415   -2.6388    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8126   -1.4780    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2766   -0.9663    2.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -0.7344   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  2  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  2  0  0  0  0
 12 21  1  0  0  0  0
 13 16  2  0  0  0  0
 13 22  1  0  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  2  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54186476

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 0.57
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.28
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
31 0.45
4 -0.53
5 -0.57
6 0.04
7 0.23
8 0.09
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
5 1 5 6 7 9 rings
6 6 7 12 13 15 16 rings
6 8 11 14 17 18 19 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
033AD1EC00000006

> <PUBCHEM_MMFF94_ENERGY>
63.162

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.604

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18338507655936430120
10319926 262 18335127662539777410
10366900 7 17676768755316284697
10608611 8 18341608196399426381
10646746 165 18409165481013414900
11132069 177 18187088313206260101
11370993 144 18129114324948300761
11595378 159 17530954744582439792
12107183 9 17319841764671462424
12236239 1 16660082213279419454
12403259 415 18201997763803721480
12507560 40 18411702066944177119
12596602 18 17022903492793481128
13214271 11 18410008832518117293
13402501 40 18341609296075000153
13675066 3 18413108372596917550
14341114 176 18334581191821858840
15042514 8 18192715768315564795
15099037 37 18261112993675548347
15196674 1 18412824655599747214
15219456 202 18343582919230125670
16988056 13 14291423722572464589
17844677 252 18335709364067302320
18186145 218 17632853153233787000
19433438 28 18410572911620721488
19784866 170 18408886213575950389
200 152 15913325780399175208
20645477 56 18343299279753454118
20645477 70 17346606227513602718
21033648 29 18201144507951467192
21065199 12 18408885118127428203
21279426 13 18198347260830167438
22122407 14 16701476640612720195
2297311 6 18335148604188090125
23402539 116 17967811660747631439
23402655 69 17774997943083976836
23557571 272 18335993016354613525
23559900 14 18191030006114345638
23845131 108 17616264585626714097
350125 39 18340210790098173677
3545911 37 18411700954552896133
4214541 1 18411417306417581792
5104073 3 18337952290214596290

> <PUBCHEM_SHAPE_MULTIPOLES>
392.85
11.91
2.13
0.96
6.03
0.21
0.06
1.54
2.23
-2.18
-0.22
-0.19
-0.03
1.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
856.176

> <PUBCHEM_SHAPE_VOLUME>
215.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$