287439
 OpenBabel05082101313D

 33 33  0  0  0  0  0  0  0  0999 V2000
    0.1143   -0.7632    0.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232    1.3042    0.5684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155   -0.3165    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475    1.0196   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1943   -1.3820   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9123    1.2725   -0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465   -0.9869    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8688    0.5264    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354   -0.7249    0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5350   -0.4121   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1029    0.0847    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027   -0.6637   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9713    1.0418    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3421   -0.1884    1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340    1.1142   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562    1.8399    0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9725   -2.3480    0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509   -1.5464   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871    0.9461   -1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214    2.3481   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9795   -1.4233    1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2812   -1.4285   -0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7254    0.8795    1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9072    0.7543   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764   -0.5323    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999   -1.7944    0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3643   -1.0672    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    0.0066   -1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0901   -0.5086   -2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665   -1.6951   -1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736    1.7563   -0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0912    1.2849    1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9410    1.2044   -0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  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  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
287439

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
2 -0.57
3 0.28
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 10 12 13 hydrophobe
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
000462CF00000016

>  <PUBCHEM_MMFF94_ENERGY>
23.5318

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18338251400590644660
10608611 8 18410847780727065416
10751810 167 18333737900784101055
11715629 250 18113329808670570964
12032990 46 18343587343162536915
12186901 62 18261115128036982975
12932764 1 18334568040763731091
13296908 3 18273496762689504382
14144814 61 18333726901446689787
14325111 11 18334852801200454032
15219456 202 18202285800941645686
15375358 24 18060133250048947018
15775835 57 18187644682647109699
17834074 16 18343304777264341055
18186145 218 18411141303397926808
19422 9 17603864459973476491
1986462 14 18410575076416191711
20279233 1 18060698386098634438
20645477 70 17561370543558382870
21293036 1 18413671313997295096
22485316 2 18202281411712052278
23402539 116 17822001013204807798
23402655 69 18408600340357809724
23557571 272 18410862070573700860
23559900 14 18341611478545815642
3248919 1 17703789193708349666
474 4 16516539957035774676
581208 293 16415193460608916598
7364860 26 18127127708810456968
74978 22 14979662351451771638

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
7.93
1.39
0.96
1.19
0.12
-0.25
0.29
-0.78
-0.53
-0.06
0.65
-0.07
0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
497.598

>  <PUBCHEM_SHAPE_VOLUME>
153.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
