59638968
  -OEChem-04192415443D

 32 32  0     0  0  0  0  0  0999 V2000
    0.4602   -2.4208   -0.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838    2.0444    0.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582    0.2574    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6493    0.0384    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7202    0.1098   -0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6981   -0.8078   -0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3241    1.6425   -0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9848    0.2301    1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264   -0.0511   -0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -1.3094   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5454    1.0760   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8843    0.9448    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849   -1.4408    0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4038   -0.3136    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3210    0.7841    1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309   -0.9347    0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714   -0.6660   -1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    1.0649   -1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199   -0.7518   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7756   -0.6841   -0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347   -1.8157   -0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016    1.6809   -1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8510    2.4274    0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3855    1.9004   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8921   -0.7396    1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0484    0.4035    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6454    1.0014    2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419    2.0586   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0031   -2.4150    0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4460   -0.4221    0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909   -3.1984    0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1615    2.8288   -0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59638968

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.53
10 0.08
11 -0.15
12 0.08
13 -0.15
14 -0.15
2 -0.53
28 0.15
29 0.15
30 0.15
31 0.45
32 0.45
5 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
22

> <PUBCHEM_CONFORMER_ID>
038E04B800000001

> <PUBCHEM_MMFF94_ENERGY>
35.7874

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18333448746463829092
10465860 228 18200039434314259352
10608611 8 18262233322593525093
10980938 120 18411979169902422308
11471102 22 18261117339649754122
11615757 297 18202846552035439153
12251169 10 17968099762811315969
12346645 44 18412543249258273156
12390115 104 17906467871879490584
12932764 1 18339652152734789109
13296908 3 17530689783912841643
14123255 52 18267019638759847556
14144814 61 18410573981136052213
14251717 144 18410284813672727367
14289901 80 18411695474464536633
14325111 11 18410853269731842181
14415576 193 18408886209159865356
14445660 50 18202290186725643145
14897335 6 18339918337591067502
15219456 202 18260265209627576741
15442244 35 17979634528813339489
15501101 241 18260266317808130684
15502708 68 18409727331302461410
15775835 57 18201722881153274009
18186145 218 18201443570871670676
19050596 39 18342458132088993411
19422 9 17918274242495292863
200 152 18342726426238295317
201361 129 18271815566197120624
20279233 1 16950559978640457523
204376 136 18337393867283187752
20645477 56 18042688304564333957
20645477 70 18337381635401224799
21524375 3 18271240650812894206
21730867 7 18335422343944531310
22854114 111 18411420613447499664
22854114 59 18409449202115661489
23402539 116 17894905270220230439
23402655 69 18341327812450066493
2748010 2 18117539761737407036
276578 36 18412832412548093024
3248919 1 17313111843187266197
4990 188 18060149747318940420
5104073 3 18335421240523201913
581208 293 18409442592197792774
6333272 397 18337952427679857760
633830 44 18059868258803407733
77492 1 17846771901781698175
81228 2 16879628168440196301

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
7.65
1.84
0.93
3.16
0.18
0.15
-1.87
1.22
-1.17
-0.13
0.86
0
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
561.139

> <PUBCHEM_SHAPE_VOLUME>
162.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$