121739
 OpenBabel05082101313D

 41 40  0  0  0  0  0  0  0  0999 V2000
   -3.4481    0.1783    0.8534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5166   -0.6691   -0.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    0.4055   -0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895    1.1874   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5793    0.1662    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1454    1.4562   -1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7563   -0.5867   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714    2.2662   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9224   -0.8040    0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343    1.5461    0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0331   -1.6172   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1389    0.2231    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1350   -1.0407    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3082   -0.7311   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0962   -1.9804   -0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0442   -0.5571   -1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887    0.9611   -1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6742    2.1375    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462    0.5963    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2134   -0.3987    1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371    1.1314    0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5390    2.0581   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107    0.5371   -1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127   -0.0319   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008   -1.5587   -0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7661    2.4386   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5917    3.2492   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5698   -1.3274    1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3209    0.1640    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077    1.3884    1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3186    2.1802    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4266   -1.1081   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583   -1.7595    0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6713   -2.6048   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4900   -1.8033    0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5009   -1.4459    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9668    0.0038    0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9409   -0.2553   -1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9336   -1.7284   -1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5018   -2.4536    0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4655   -2.7100   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  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 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
121739

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.06
12 0.66
13 0.28
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 15 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0001DB8B0000002A

>  <PUBCHEM_MMFF94_ENERGY>
5.5775

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 10375870779673279144
10354089 29 14189576338964684730
10753850 27 18334292093536602347
12555020 224 18040715909268279635
12596602 18 17346882226280488314
12760667 363 18335141985880876875
12892183 10 15769230348671883300
12895836 83 11963394063120705897
13288520 33 18334861576351668908
13533116 47 18339079401724475216
13690532 89 18339645650386450293
13862211 1 18411420630711927295
13964095 4 17240759558605678781
14123256 34 18333739034581991258
14251752 14 17385997334941972565
14508225 48 17675924300306207285
15183329 4 15574705881146431479
15188451 53 18201717353424778070
15880784 105 18343587347789859712
17834072 8 16805317816926484615
18222031 100 17821446864003652140
19784866 240 18114186340828608804
20028762 73 18272932743458805030
20281389 69 11312057630439921714
20374829 77 18334858316096899417
20621476 66 9799684914115095834
20621476 91 14979668953687002791
20645477 56 9799685996103839576
20871999 31 16081364129160304244
21637258 2 18411695504202207874
22224240 67 12535351216672270565
23198884 109 13623527939615797694
23402539 116 18412544301762592069
23402655 69 10953458548564720144
23559900 14 17969224606151422785
23622692 118 18333733507360105484
270888 7 9295020054591122995
2871803 45 17821444664610962720
293599 30 8358263639805948751
3004659 81 17748824141978288250
3014063 24 18343015609980299399
312425 54 17274277057897641771
351380 3 18408602573856945546
559249 180 18411419506142385799
59682541 35 11311767419816021951
59682541 52 15430025561611657402
76465 3 18341050800176510757
77188 2 18339642342777427041

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
16.39
2.04
0.93
11.59
0.37
-0.01
-15.37
-0.23
-1.1
-0.27
-0.3
0.11
-0.77

>  <PUBCHEM_SHAPE_SELFOVERLAP>
542.192

>  <PUBCHEM_SHAPE_VOLUME>
189.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
