10453
 OpenBabel05082101303D

 61 60  0  0  1  0  0  0  0  0999 V2000
   -7.5652   -0.3234    0.2967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092    0.9714    0.1690 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1233   -0.5856   -0.2599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7944   -0.1909    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6491   -0.9309    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6547    0.2367   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169    0.4323    0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295    0.3469    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892    1.5237    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1935    0.7530    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2088   -0.3961    0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6450    0.9273    1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794    1.6436   -1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921    0.0390   -1.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6718    0.0028    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1571   -0.1894    0.0858 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6270   -1.1878    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7823    0.6549   -1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9476    0.2326   -1.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4307   -1.4948    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1973   -2.4653   -0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365    1.7215    0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803   -1.5298   -0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -0.6513    1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -0.9689   -0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009   -1.3888    1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180   -1.7058   -0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212    0.6962   -0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9293    1.0009    0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1668   -0.1064    1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4380   -0.2892   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423   -0.1372    1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1430    1.2714    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3957    2.0765   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9876    2.2580    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577    1.3135   -0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4697    1.4604    1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1551   -0.8940    1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9140   -1.1477   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5923    0.5587    2.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3766    1.7463    1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926    0.9238   -2.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5105    2.4535   -1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8084    2.1036   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108   -0.5428   -2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2259    0.0542   -2.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8277    1.0712   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9798    0.7379    1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719   -1.6543    1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6625   -0.8719    0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3805   -1.9494   -0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2727    1.6222   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3605    0.0136   -1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8313    0.8447   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3348    1.2468   -1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5402   -0.3974   -2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9127    0.2108   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1388   -1.6975    1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9907    0.5159    0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6982   -3.3772   -0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4919   -2.3937   -1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 59  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  1  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  6  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 15  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 16  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 48  1  0  0  0  0
 16  1  1  1  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 21  2  0  0  0  0
 20 58  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10453

>  <PUBCHEM_CONFORMER_RMSD>
1.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
16 0.42
20 -0.29
21 -0.3
58 0.15
59 0.4
60 0.15
61 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 13 hydrophobe
1 14 hydrophobe
1 21 hydrophobe
3 15 17 18 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
000028D50000002C

>  <PUBCHEM_MMFF94_ENERGY>
39.7297

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

>  <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18408604760422236010
10670039 82 9151181930929940391
11315181 36 18409168823014962041
11646440 116 16057160614711547816
12091667 2 17312822667460891649
12166972 35 18186802487496783068
13533116 47 17240471482454197256
13914758 101 15213013830440015308
13964095 4 7925913685921351144
14123256 10 18408886235061323443
14251752 14 8502658103677121094
14251764 18 18334577941333183208
14251764 46 17775284963438148208
15461852 350 18113338617416360494
15716309 27 18333449841749093802
17093844 174 10807930471014892085
18006028 8 15502375621468348428
18335252 98 17632863018478578887
19489759 90 14851604367544363821
195137 175 8790881913267260674
21095086 128 15769773559272104293
21150785 3 11097855185752485274
21315759 40 18408889512728148816
22224240 67 17894910737855990938
23402539 116 17240761779256809765
23559900 14 18201148954139280921
23622692 88 16370730335842454218
3009799 131 12757147983228785804
328311 84 16917354727792780908
3545911 37 16773795887999800032
4325135 7 18412544314473349117
444735 82 8069728691125117934
5969126 39 17240475897295832437
59755656 520 18342450456940848318
9953998 17 18131915953695891121
9996256 80 18410291389768680970

>  <PUBCHEM_SHAPE_MULTIPOLES>
426.3
26.42
1.55
1.15
26.14
0.53
0.37
4.84
-1.38
-2.22
0.13
0.05
-0.22
-0.77

>  <PUBCHEM_SHAPE_SELFOVERLAP>
792.469

>  <PUBCHEM_SHAPE_VOLUME>
268.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
