54680676
 OpenBabel05082101323D

 58 63  0  0  1  0  0  0  0  0999 V2000
   -9.8185   -2.1818    1.1473 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6990   -1.5983    1.4866 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    0.1460   -2.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654   -0.4041    1.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3231    1.1443   -1.6335 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1070    0.9431   -0.8147 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7653    0.2242   -1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1160    2.6494   -1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708    2.1248    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477    2.9384   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7076    0.6593   -1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1266   -0.0464   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195    2.4603    1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    4.0536    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619   -0.3761   -0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053   -0.6783   -0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7788    1.5523   -1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7945   -0.6784    0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445    3.5666    1.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3294    4.3600    1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -1.3517   -0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740   -1.1226   -0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0475    1.1078   -0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2452   -0.2295   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836   -1.9357    0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3914   -1.7326   -1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5615   -0.6906   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7175   -2.8731    1.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2392   -2.6707   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9022   -3.2400    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9414   -2.0084   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4507    0.1825    0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2101   -2.4530    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7196   -0.2618    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0993   -1.5796    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2925    1.0277   -2.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072    1.3800   -1.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119   -0.6395   -1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3993   -0.1650   -0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0026    3.2780   -1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510    3.0546   -2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184    1.8910    1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676    4.6937    0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174   -1.4233   -0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7216    2.5817   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1094    3.8148    2.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1232    5.2244    2.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2757   -2.1676   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8613    1.8272   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6875   -1.3100   -1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855    0.7650   -2.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4508   -3.3141    2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1638   -2.9561   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5627   -3.9677    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2950   -2.7153   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1883    1.2078    0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4935   -3.4809   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3985    0.4290    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3 15  1  0  0  0  0
  3 51  1  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 36  1  6  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 37  1  6  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8 10  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 42  1  0  0  0  0
 14 20  1  0  0  0  0
 14 43  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 44  1  0  0  0  0
 17 23  2  0  0  0  0
 17 45  1  0  0  0  0
 19 20  2  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  2  0  0  0  0
 22 24  2  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 49  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 50  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 30  1  0  0  0  0
 28 52  1  0  0  0  0
 29 30  2  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 33  1  0  0  0  0
 31 55  1  0  0  0  0
 32 34  2  0  0  0  0
 32 56  1  0  0  0  0
 33 35  2  0  0  0  0
 33 57  1  0  0  0  0
 34 35  1  0  0  0  0
 34 58  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
54680676

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
19
2
6
9
23
13
5
7
21
12
4
22
16
20
18
15
17
8
3
10
11

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
49
1 -0.11
10 -0.14
11 -0.14
12 -0.12
13 -0.15
14 -0.15
15 0.05
16 -0.15
17 -0.15
18 0.71
19 -0.15
2 -0.23
20 -0.15
21 0.03
22 -0.15
23 -0.15
25 0.08
26 -0.15
28 -0.15
29 -0.15
3 -0.53
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 0.11
4 -0.57
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 0.14
50 0.15
51 0.45
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
6 0.28
8 0.14
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 3 donor
1 4 acceptor
6 11 16 17 22 23 24 rings
6 2 12 15 18 21 25 rings
6 21 25 26 28 29 30 rings
6 27 31 32 33 34 35 rings
6 5 6 7 8 9 10 rings
6 9 10 13 14 19 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
35

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
03425C6400000013

>  <PUBCHEM_MMFF94_ENERGY>
135.9137

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.724

>  <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 17244401029538225994
11297750 10 18336536162193806309
11456790 92 18130802157402463083
117089 54 18262522468329793475
12013929 2 18333731283532059119
12047536 79 17917706916208113489
12107183 9 18131353037991490183
12342043 65 18333725832401117197
12788726 201 18268994185971199630
13150687 139 7997968016322516496
13248334 5 17899426569213656861
13533116 47 18337953523550717457
13540713 4 18190999314384147797
13673619 4 18260546705968211469
13690498 29 17822285743835301245
13692115 27 18341057328268663005
13782708 43 18333726923269686031
13911987 19 11170206319256360534
13947947 73 18201715168156778289
14040221 304 9871470873077933131
14068700 675 18271811207195816209
14347424 109 18202002179125047169
14395042 70 17702378645129348096
14400156 188 18409731763672418099
15448158 6 18186795859829560087
15475509 35 18334571360578278403
15803439 3 13262690196659671008
17980427 23 12247380311615005536
19246450 95 17987521403946608097
19301679 30 18128542552995585646
19304144 158 10087636001533536443
20505436 4 17270883080140727892
20721686 146 10951758695288791050
20982279 24 17168725128361074955
21033648 29 16343421700644222493
21130935 74 18194405726915447787
21344244 78 17131838672251136809
21792938 131 17385990755584923123
21987483 16 17982729977413742531
23522609 53 17972351510353421629
23523787 8 13695878017038071600
23559900 14 17968943127591394917
23569914 2 13409085897039205894
23569943 247 18260546689554045739
25269216 80 18128270987304707134
3411729 13 17986108737062751724
3418910 222 18270393886334251688
3552219 110 18340212899935087620
3610482 184 13696407935020550663
4112364 45 15123217892567568481
4330586 98 17458358433160838106
439807 62 17967818219310587031
44880168 125 17845643755908563390
5104073 3 18128548240217386027
54039377 194 18261395495239977862
57527293 21 17202743979084006134
57816373 69 18343579672720686287
58260988 587 18193556894821531344
6058803 2 17271144742812383197
6201460 15 17246654980809215362
636775 8 18266464214148558614
6697151 62 18198596927052568413
86090 222 17531516694246000833
8863177 126 18335979848153819007
9962374 69 18200866387866486775

>  <PUBCHEM_SHAPE_MULTIPOLES>
708.62
23.25
4.64
1.68
40.55
3.72
-0.14
-31.03
-6.26
-5.91
-2.42
-1.25
0.67
1.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1581.344

>  <PUBCHEM_SHAPE_VOLUME>
383.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
