16063567
 OpenBabel05082101323D

 52 52  0  0  1  0  0  0  0  0999 V2000
    0.0336   -1.5263    0.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609   -0.3137   -0.1224 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    1.8692    0.5794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3709    0.6827   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1016   -0.4660   -0.0312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8917    0.5324   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4536    0.9847    1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2143   -0.1118    1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676   -0.0038    1.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6353   -0.5028   -0.4629 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9984    1.8553   -1.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1679   -0.5909   -0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542    0.8269   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059   -1.6087   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0790   -0.2664    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4641   -1.9446   -1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0466   -2.7282    0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1715    0.8333    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6102    0.6184   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572    1.8602   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169   -1.4729   -0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8468    0.2117   -1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571    1.5347   -0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0603    1.9923    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5002    0.9957    1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7129   -0.8714    2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269    0.8430    1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7012    0.3194    2.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1397   -0.9923    1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483   -0.7314   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9523    1.6823   -2.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0511    1.9920   -0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4781    2.7970   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7893   -1.4760   -0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2229   -0.4784   -0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1284   -0.8000   -1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7061    1.6176   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353    1.2282   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478    1.0335    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273    0.4887   -0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984    0.0171    1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693   -1.0827   -2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7446   -2.7288   -1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629   -2.3029   -1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5223   -3.6766    0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030   -2.8724    0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9671   -2.5154    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6320    0.3450   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0181   -0.2075    0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4596    2.1560    0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4914    1.6742   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741    2.7040   -0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  6  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  6  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16063567

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
68
54
3
9
52
65
72
42
56
60
69
43
15
33
55
61
26
64
53
63
47
41
57
25
32
13
71
50
58
21
23
37
67
62
46
29
34
8
66
28
48
70
6
49
20
31
14
12
59
51
10
11
40
22
16
45
44
18
38
30
39
36
7
35
19
27
24
17
5
4
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
10 0.28
14 0.28
15 0.28
18 0.66
19 0.06
2 -0.43
3 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 20 hydrophobe
1 3 acceptor
3 14 16 17 hydrophobe
3 4 11 12 hydrophobe
6 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
00F51C4F00000003

>  <PUBCHEM_MMFF94_ENERGY>
104.2538

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

>  <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 17132119013498828160
10763959 59 18333453145143882484
10803635 8 13470695819208016772
11128504 68 16343697763687827177
12186901 62 14476962259926327705
12236239 1 17632297860690180685
12403259 118 17531533190883211084
12633257 1 15936407870671279092
13288520 33 10519992573166210613
13583140 156 18040999578566733027
13631057 29 18199743829576432647
13675066 3 17385731244707011979
14123256 34 8935008096580791616
14178342 30 16081095870061681755
14251757 5 17130410488620417079
14350574 20 11671776087485843005
14528608 73 18273209807107696908
15183329 4 17774733000311796228
15188451 53 15068910827412971969
15375358 24 18040155097986538219
15788980 27 11530486631719673479
17834072 33 17989484125968834247
17870717 6 13470689231134204065
17980427 23 16660650703572348367
1813 80 17412470135071733934
19489759 90 17095239237714279729
19784866 170 18113058229298406172
20279233 1 17822017480188821291
20281389 69 18335698373557260632
20325693 3 14908184136334629625
204376 136 18409732876152765330
20567600 254 18335415781740944332
20600515 1 16443355243151285669
20612939 158 18131073680333644158
20645477 70 18268144271171277327
20871999 31 14979962462376047291
21033648 29 17822297846678665847
21452121 103 18187359875113575874
231179 274 18410014325538701934
23198884 109 16702308970529940332
23402539 116 10881391050163292048
23557571 272 17168438072986741511
23559900 14 16951700081619740890
268830 7 18196096547468901009
2767999 5 18343297089763459256
2838139 119 18410849988941616396
293599 30 18411983594135572532
296302 2 18409730625863877455
351380 3 7997976760712465376
4325135 7 18342736360450483487
465052 167 9295281781297579248
474 4 18341896324549490872
5104073 3 17823140025858029689
543368 44 17775002410061045817
57096353 35 16773787061899905687
573450 72 14851895759352355361
59682541 52 17202780215464795348
59755656 520 18410287051852147678
633830 44 17915192217382958451
77188 2 17542777617618978834
8863177 126 10879407556867521877
90127 26 18263088712770011151

>  <PUBCHEM_SHAPE_MULTIPOLES>
393.98
13.33
2.13
1.33
7.95
0.7
-0.22
-9.02
0.85
2.08
0.17
-1.57
0.13
0.55

>  <PUBCHEM_SHAPE_SELFOVERLAP>
779.499

>  <PUBCHEM_SHAPE_VOLUME>
234.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
