132317459
  -OEChem-06192423303D

 28 29  0     1  0  0  0  0  0999 V2000
    1.6823   -2.4049    0.0385 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9788    1.5155   -0.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042   -0.4561    0.6823 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -0.2701   -0.4071 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4903    0.2102   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   -1.7748   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7582   -0.0011    0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229   -0.7978    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968    1.5399   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7608   -0.5009    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2419    1.8477   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1683    0.8326    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1173    0.3502    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4234   -0.3578    0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5084    0.2673   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921    0.2377   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101   -2.3585   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640   -1.9111   -1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7695    1.0705    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447   -0.5179    1.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821    2.3326   -0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4854   -1.2816    0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178   -1.4092    0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    2.8820   -0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2116    1.0862    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4850   -1.3880    0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4576   -0.2562   -0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4881    1.2959   -0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317459

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
11
52
48
37
50
31
18
41
30
49
6
20
7
42
12
40
46
17
10
4
54
9
51
44
39
53
28
55
16
43
35
36
3
29
45
2
47
34
14
33
24
26
15
25
22
21
13
27
38
8
23
5
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.33
10 -0.15
11 -0.15
12 -0.15
13 0.62
14 -0.14
15 -0.3
2 -0.57
21 0.15
22 0.15
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.73
4 0.14
5 -0.14
6 0.23
7 0.3
8 0.1
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 15 hydrophobe
1 2 acceptor
1 3 donor
5 1 4 5 6 8 rings
6 5 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
07E3011300000001

> <PUBCHEM_MMFF94_ENERGY>
30.8922

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335138644412424085
10980938 120 18410294692429661506
11471102 20 18410012130778687212
12119455 92 18334569165871089255
12236239 1 17704070689832797119
12346645 6 18411138026464565086
13380535 76 18408606984619586082
13836976 161 18342739623881823454
13922767 16 18410292519176255264
14251717 144 18412263917422802838
14415576 193 18410015424691685644
14897335 6 18342176699782640542
15048467 5 15791739628710700302
15375462 6 18409450263025188253
15442244 35 18050853208432702680
15775835 57 18272934963570949740
16945 1 18339658758458014594
17802600 8 18408319982283741893
18186145 218 18201169770869564614
200 152 18201998829060878233
20279233 1 18040444282519359035
20645477 70 18340487772813607367
21524375 3 18271528688341585398
22096605 113 18411421717496519105
22854114 111 18411984662880711789
22854114 59 18408604772885209493
23402539 116 18187357758021636135
23402655 69 18342453717121225373
23532345 1 18409452475070541299
23557571 272 17458624476493705613
23559900 14 18408603643266963722
3060560 45 18341900679862802142
33824 294 18408603647630392122
351380 180 18333166176413077545
3545911 37 18334860528300293547
4047638 21 18334016094358221035
4072396 5 18335689530008205746
42630746 31 18342458127440884063
474 4 18335986453549841025
5104073 3 18336830784528594625
58051976 378 18343865511331038407
6333272 397 18411702109920093858
69090 78 18408602582663021587
7364860 26 18341898437705367350
81539 233 18335141998686943262
8272917 22 18340491071163757375
83771 10 9511468813843533451
9709674 26 18408892810873122603
9999458 23 18260268560182135214

> <PUBCHEM_SHAPE_MULTIPOLES>
301.69
9.26
1.95
0.76
11.05
0.54
0.02
-2.7
-0.03
-1.68
-0.2
0.08
0.07
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
620.053

> <PUBCHEM_SHAPE_VOLUME>
175

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
