24832090
  -OEChem-10261502553D

 43 44  0     1  0  0  0  0  0999 V2000
   -0.8521    0.2956   -0.3225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231    2.2038    0.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3294   -0.6349    0.3883 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7664   -0.0311    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188    0.5878   -1.0428 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4350    0.6232    0.1712 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2855   -1.4799   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456    1.4460   -0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977   -0.6245   -1.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412   -1.4381    1.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9173   -1.0569    0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    1.0040    1.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8574    1.1783   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670    0.6686   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5254   -0.7437   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8316   -1.2064   -0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6587   -0.7918    1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3549    1.1484   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450    1.1667    1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7502   -2.4634   -0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690   -1.6600   -1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068    1.6170   -1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5018    2.4266   -0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5011   -0.3336   -2.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683   -1.1765   -2.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822   -1.8180    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   -0.8278    2.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036   -2.2984    1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9936   -1.5126    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8731   -0.5647    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8210   -1.8777   -0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0500    1.4759    1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300    0.5205    2.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3535    1.8156    1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925    0.6977   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9522    1.3793   -0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7347   -1.4450   -0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6657   -0.5502   -0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7431   -1.2087   -1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0841   -2.2240   -0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4187   -0.0874    1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476   -1.7950    1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116   -0.5461    1.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  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
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24832090

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 15 16 17 hydrophobe
3 4 11 12 hydrophobe
7 3 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
017AE85A00000001

> <PUBCHEM_MMFF94_ENERGY>
61.8245

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 16082229560801939066
10980938 120 12895356590107509057
11806522 49 18334008385129281874
124424 183 13479131268152650992
12553582 1 18340218487349221325
12596599 1 18128553715779026907
13134695 92 14417845939090531518
13224815 77 18412548721347204077
13296908 3 18343585114338306509
13571099 22 12973880386285081120
13581323 91 18272645740726470638
14115302 16 17530965812876659459
14178342 30 18265615381642483449
14252887 29 18131357444464411831
14289901 80 16128375995411177603
14787075 74 18194670699493404408
14993402 34 16515692109122156706
15183329 4 18269252670447093655
15309172 13 16917064460638226981
15375358 24 18341602712290594397
16945 1 16415473818978532628
17041 50 11674884372529579950
18186145 218 11242241992145160423
192875 21 17603860117919769605
200 152 18334008402583477151
20279233 1 18131348579672914693
20645477 70 18334010627403163943
21069387 34 14996275907870885009
212847 35 8574445218065677983
21452121 99 16734409285163864410
21730867 7 17489870414494332902
22646028 28 18260267425867527179
22892500 29 13623529082240745710
23402539 116 18411129221396453982
23402655 69 14056711336241499095
23419403 2 16242883787840694474
23557571 272 18343298137466473513
23559900 14 18269828735848332500
2871803 45 18040992956128134175
3286 77 18341887464285108448
347723 3 12535355649031287352
6049 1 17560528291454473100
74978 22 11025808603989507941
81228 2 18265341620870518257
9882013 296 16988840622717643125

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
7.58
1.7
1.5
7.35
0.26
0.06
-2.13
0
0.22
-0.24
-0.62
-0.25
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
695.552

> <PUBCHEM_SHAPE_VOLUME>
201.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
