53015563
  -OEChem-04262406353D

 34 35  0     0  0  0  0  0  0999 V2000
   -3.1658   -2.0591    0.4326 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9606    1.1976    0.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3620    1.5394   -1.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6475    0.9797    0.0882 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3388   -0.2553    0.0816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908    0.1266   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5990   -1.2695    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288   -0.1452   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7029    0.2131   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049    0.6703   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1598   -0.8961   -0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9646    0.5062    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4551   -2.0820    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8040   -1.5210   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427    0.4471   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4386    2.4117    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    1.1025    1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6618   -0.9660   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940    0.8121   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704    1.7435   -0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069   -0.9280   -1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2130   -1.1739   -0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337   -3.1616    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1835   -1.0847    0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6530   -2.1952   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136    2.8544   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744    2.5654    1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3800    2.9272    0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0715    1.4779    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3732    1.9658    1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496    0.5561    2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6955   -0.6220   -0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4188   -1.5898   -0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6062   -1.6031    0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53015563

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
9
8
5
12
6
2
3
10
11
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.33
10 -0.15
11 0.29
12 0.57
13 -0.15
14 -0.15
15 0.54
16 0.3
2 -0.57
20 0.15
23 0.15
24 0.37
25 0.15
3 -0.57
4 -0.48
5 -0.73
6 0.12
7 0.1
8 0.09
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

> <PUBCHEM_CONFORMER_ID>
0328F40B00000001

> <PUBCHEM_MMFF94_ENERGY>
50.2193

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.464

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18336261335957727415
11132069 177 18410015437813866885
11315181 36 18187364367976246104
11401426 45 18413386553296840959
12107183 9 17759235194501902378
12236239 1 17894349990830310912
12251169 10 18187366523569832812
12390115 104 18056775234259054209
12403259 226 18269832163264182209
12403260 363 18411698828633813965
12507560 40 18272647987569275504
12596602 18 17604423115482010536
12670546 56 18410003347649870242
13140716 1 18265905824932875409
13214271 11 18342455967536466951
13380535 76 18409452470712588655
13403585 85 18342167921312612544
13675066 3 18342177808295640018
14251764 18 18408599263354798386
14420673 8 18191868929893394002
14573314 32 18272658922366289246
15042514 8 18265057006146172099
15196674 1 18409732906180242860
15256400 18 18410013200341614494
15536298 74 18341334383871588958
16945 1 18337122185238165367
17804303 29 18410296942997714932
17862501 102 18334855021898993010
1813 80 16732702727839228254
19489759 90 18341891887658259680
200 152 17703789236594822951
20300324 65 18131629006719828967
20510252 161 18272091612398414384
20645477 56 18413111645156223292
21033648 29 17846484964091949224
21267235 1 18335148626143429139
21524375 3 18409732845992782399
2306618 200 18201168710487507267
23402539 116 18341888602150735773
23557571 272 18131356344689286871
23559900 14 18343301483699385312
2916195 48 17988633134202661408
335352 9 18408606950623481125
34934 24 18340482267171507237
351380 180 18272929444765003064
3545911 37 18410014303684102823
4214541 1 18410293605760724564
5104073 3 18261393411779367432
559249 180 18334290946791279930
573450 72 18261385676537888162
58051976 378 18412827954356202893
59755656 215 18339082566798595238
69090 78 18273212019211208606
7364860 26 18197500619069461807
9709674 26 18341058462118865078
9965369 4 18337105662367291010
9981440 41 18335139770021170259

> <PUBCHEM_SHAPE_MULTIPOLES>
352.58
10.96
2.14
0.78
9.96
0.01
0.05
1.26
1.22
-1.66
0.2
0.39
0.11
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
725.356

> <PUBCHEM_SHAPE_VOLUME>
204.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$