70904859
  -OEChem-04262402243D

 39 39  0     1  0  0  0  0  0999 V2000
   -4.2861    0.6903    1.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5113    0.8218   -0.9861 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867    1.3028    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752   -0.1298    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7020   -1.0966   -0.1455 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8574   -2.5200    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224    1.2605   -1.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6349    2.1841    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147    1.9710    0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496   -0.6544   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195   -3.5758   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372   -0.4114   -1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3975   -0.4910    1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711   -0.0053   -1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314   -0.0848    1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4183    0.1579   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093    0.5807    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603   -0.6189    0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810   -0.0425    1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234   -1.1645   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104   -2.8212    0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048   -2.5261    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835    2.2611   -1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2003    0.6188   -1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5255    0.8804   -2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778    3.2361   -0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.1312    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587    1.9186   -0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453    2.0409    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213    2.9860    0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9479    1.4009    0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0523   -3.4116   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -3.5831   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558   -4.5688    0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0535   -0.5342   -2.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1183   -0.6752    2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2885    0.1790   -2.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964    0.0300    2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2246    0.9756    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 39  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  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
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  2  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70904859

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.65
10 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.09
17 0.63
2 -0.57
35 0.15
36 0.15
37 0.15
38 0.15
39 0.5
5 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
3 1 2 17 anion
4 3 4 5 6 hydrophobe
4 3 7 8 9 hydrophobe
6 10 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0439EC1B00000001

> <PUBCHEM_MMFF94_ENERGY>
48.8073

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.608

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18409165497882067165
11031198 65 18408608067119818356
11132069 177 17967528016870465061
12119455 92 18187352268546906100
12633257 1 16660914582458339648
12788726 201 17474106978570362782
12895836 83 17680455491536405172
13538477 17 17560504162486427487
14289901 80 18411980231139230835
15219456 202 18040998427557558843
15309172 13 18335700610812877892
15775835 57 18201717400922950708
16945 1 18411135792749255143
17134986 127 18336834203312025060
1813 80 17627236650160719422
18186145 218 18272094923765711524
19049666 15 17679010500711743365
19765921 60 18059569247654478106
19784866 34 18271803561811235072
19786989 88 18334284362363523239
20559304 39 18199465476533816226
20645476 183 17846492664657145815
20645477 70 18263354811859066071
20671657 1 18342739581106340430
21041028 32 18050844425688688922
21524375 3 18188764088943377866
21639500 275 18410282610385925621
2255824 54 18270681948419293398
22854114 111 18413106156135485881
23493267 7 17417821651241812783
23557571 272 17459206165104524595
23559900 14 16443636679130814318
23598291 2 17844816884282077775
25 1 18410295830485257688
3060560 45 18412826876440964734
458136 41 18335154084709187286
474 4 18411415154523136393
495365 180 18334852784157916671
4990 188 13470685928177596981
6049 1 17751078003323593527
633830 44 18059589008677953781
7364860 26 18339079276964610726
77492 1 17703217443293163647
81228 2 17398391309531550642
81539 233 18407478864372588558
8272917 22 18340773624361739147
84936 182 18202278095997430304
84936 31 18337391543500548910
90316 7 13984654837631053255

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
7.12
2.69
1.29
4.92
2.56
-0.16
-5.04
0.3
-2.78
0.05
0.24
-0.21
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
684.951

> <PUBCHEM_SHAPE_VOLUME>
199

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$