54697378
  -OEChem-04172422233D

 34 37  0     0  0  0  0  0  0999 V2000
    1.1941    2.1762    0.0107 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435    2.2193    0.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4229   -2.5374    0.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953    1.6342   -0.2429 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576   -1.5208   -0.0496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2527   -1.6390    0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2667   -0.4970    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2895   -1.6608   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6634    0.9025    0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643   -0.6695   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7713    1.2812   -0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3782    0.7106   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085   -0.2054   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8445   -1.1311   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1484    1.1354   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240   -0.3406   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851    0.8661    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935    0.9651    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7395   -1.5152    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4055   -0.1738    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8190   -2.5791    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7004   -1.6122    1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8204   -1.4884   -1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8709   -2.6728   -0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8599   -0.5700   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9708   -0.6316    1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4969    1.6154    0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1197    1.0048    1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6947    2.3760   -0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242    0.9847   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6288   -2.1960   -0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559   -2.3994   -0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4861   -0.1685    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2079    2.1183    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  2 34  1  0  0  0  0
  3 19  2  0  0  0  0
  4 12  2  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  5 32  1  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
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 31  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54697378

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.08
10 -0.14
11 0.14
12 0.17
14 -0.15
15 0.3
16 0.06
17 -0.01
18 0.12
19 0.62
2 -0.53
20 -0.14
3 -0.57
31 0.15
32 0.37
33 0.15
34 0.45
4 -0.57
5 -0.49
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 donor
5 1 13 15 16 17 rings
6 4 10 12 13 14 15 rings
6 5 16 17 18 19 20 rings
7 6 7 8 9 10 11 12 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>
9

> <PUBCHEM_CONFORMER_ID>
03429DA200000001

> <PUBCHEM_MMFF94_ENERGY>
43.058

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.751

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18196654209743022471
10967382 1 18338793550202060884
1100329 8 16823614463253758379
11405975 8 18411417271925864459
11552529 35 17844527914973038195
12032990 46 18408323254847952188
12107183 9 18053671265551377033
12251169 10 18341615949348145597
12507560 40 18408884036133123909
12788726 201 17274554147570306209
13140716 1 18339925917807359905
13167823 11 18409446977285782875
13675066 3 18260830401632956821
14341114 176 18409738369753222393
14790565 3 17833557069350142428
14866123 147 17333937447978789466
15196674 1 18410572889992826005
15209289 33 18113339721682054043
15442244 35 18412544288524294677
15475509 84 17917153780112370168
15536298 74 18413106165010068708
17492 89 18410009944424796242
17804303 29 18410296887194821213
17844677 252 18410581664711615217
1813 80 17240483619488547453
18186145 218 17749382650756398382
19141452 34 18413108373045524935
19591789 44 18409165489413802627
200 152 18130780205508088511
20281475 54 18341607157117561135
20645477 70 18341894069818456134
21065198 57 18410292484573839229
21065199 12 18409729581944121113
21267235 1 18411426081442014398
21421861 104 18114736028292409106
221490 88 18408887330510248306
23559900 14 18340480068000701474
239999 70 18201165416637844756
335352 9 18266739087095169301
350125 39 18411702067635156500
3545911 37 18411138047649374572
42 15 18407761425949638327
4214541 1 18410292480495234197
5104073 3 18411134736086905512
77779 3 18410573985167281903
9709674 26 18334859458442389586
9981440 41 17400919094916360593

> <PUBCHEM_SHAPE_MULTIPOLES>
393.74
10.67
2.34
0.73
1.92
0.11
0.02
2.14
2
-1.4
0.02
0.43
0.01
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
865.195

> <PUBCHEM_SHAPE_VOLUME>
214

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$