70526274
  -OEChem-05052419503D

 35 36  0     0  0  0  0  0  0999 V2000
    0.4667    1.9588   -0.0857 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049    2.7035    0.8034 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902    1.8724    0.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284    2.4955   -1.6868 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324   -0.6973   -0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1764   -0.4175   -0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619    0.3156   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0727   -0.8208    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5137    0.0247    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647   -1.3124   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890   -2.0122   -0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5414   -0.4948    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0505   -2.3193   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4278    1.0316    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3164   -1.6033    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4208   -0.8586    1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7673    0.7245    0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2108   -0.5904    0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4562   -1.1054   -1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    0.5234   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727   -1.8958    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495   -0.3086    1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9717   -2.8142   -0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858   -1.0395   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6526    0.5748   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752   -3.3539   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619    2.0940    0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6855   -2.6238    0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3566   -1.9285    1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666   -0.6186    1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1227   -0.3029    2.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730    1.5147    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2552   -0.8276    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098    3.1902   -1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593    2.6223   -2.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70526274

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 1.45
11 -0.15
13 -0.15
14 -0.15
15 -0.15
17 -0.15
18 -0.15
2 -0.65
23 0.15
26 0.15
27 0.15
28 0.15
3 -0.65
32 0.15
33 0.15
34 0.42
35 0.42
4 -0.98
5 -0.14
6 0.14
7 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_CONFORMER_ID>
0434254200000002

> <PUBCHEM_MMFF94_ENERGY>
48.3724

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.49

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18340770428958850967
10465860 250 18334293162830504146
10967382 1 18342186600072433615
11132069 177 18341899545564063758
11680986 33 18121220045676691571
12119455 92 16773792572179786630
12236239 1 17967822639438479150
12251169 10 18413107273059130386
12382932 28 18269843029678984643
12403260 363 18341893052116772671
13132413 78 18412267237427157197
13140716 1 18340778151483973371
13172582 1 18412547612913377903
13214271 11 18273210872317706047
14178342 30 18198359376679299051
14420673 8 17618215110606665562
15163728 17 13685758115973079506
15196674 1 18340771536722608321
15209294 21 17631463288779185611
15375462 189 18113893854014869186
15442244 35 18340206422116388238
15536298 74 18200316648963182048
16945 1 18198920127472366405
17804303 29 18342742939775696288
1813 80 17530970138315071310
19784866 170 18343304739058171166
200 152 16153707592437981282
20510252 161 18129382596873744680
20511035 2 18053673747852777519
20600515 1 18413114965429732908
20671657 1 18120102928951745117
20681677 274 17899706935951167299
21029758 27 18261118494964308222
21267235 1 18339372932157433899
21501502 16 18125726926917480631
21637258 2 16153425073177693171
22182313 1 18125168138586974479
2297311 6 18341903953049920150
23184049 59 18411701014655798118
2334 1 18197508522162123077
23366157 5 17899698148326565204
23402539 116 18272642442002001767
23419403 2 16479313791336950727
23463225 33 18410579525738494781
23557571 272 18199763470361020494
23559900 14 18057622988089151150
25147074 1 18126294275170796063
2748010 2 18341622559207823253
335352 9 18411984659202923343
34934 24 18268708316889575695
350125 39 18339089284686588929
43471831 8 17330831838625967680
4409770 3 17824806863367602652
5104073 3 18269003144903747355
69474 34 18272079522477153656
7364860 26 18127136496260400621
7471813 234 17555713749359622583
81228 2 18049466771472421708
90316 7 18260825939262286508
9981440 41 17183903013021767192

> <PUBCHEM_SHAPE_MULTIPOLES>
357.56
7.74
2.62
1
6.66
1.13
-0.11
-2.71
3.49
-0.53
-0.4
0.47
0.23
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
750.105

> <PUBCHEM_SHAPE_VOLUME>
203.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$