70630755
  -OEChem-05042405273D

 36 36  0     0  0  0  0  0  0999 V2000
   -0.2768    2.8799   -1.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2905   -1.0666    1.3027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9724    0.3086    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274    0.3193   -0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    0.0831   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    0.6140   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355   -0.3841    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4085    0.1060    0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0058    1.8920   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713   -1.7564    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5304   -0.1045    0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8302   -0.0788    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007    2.1718   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629    1.1736    0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2175   -2.7534   -0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720   -3.4047   -1.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456   -0.4304    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389    1.2808    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9469   -0.6282   -1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307    1.0583   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    0.8605   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518   -0.8812   -0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1747   -0.6888    1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408    1.0591    1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166   -1.8036    0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9259   -2.1067    1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1066    0.7209   -0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5357   -0.0608    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9408   -1.0371   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284    3.1629   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0702    1.4056    0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2824   -2.9699   -0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092    3.6932   -1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558   -0.6889    1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277   -4.1187   -2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5969   -3.2402   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 33  1  0  0  0  0
  2 11  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70630755

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 0.28
11 0.08
13 -0.15
14 -0.15
15 -0.29
16 -0.3
2 -0.53
30 0.15
31 0.15
32 0.15
33 0.45
34 0.45
35 0.15
36 0.15
4 0.14
6 -0.14
7 -0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 12 hydrophobe
1 16 hydrophobe
1 2 donor
4 3 4 5 8 hydrophobe
6 6 7 9 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
137

> <PUBCHEM_CONFORMER_ID>
0435BD6300000001

> <PUBCHEM_MMFF94_ENERGY>
29.708

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18262809462301802497
11265709 11 17909542105726042862
12500047 106 18271799112847400522
12633257 1 17916877931573848224
13004483 165 17697578241502266910
14178342 30 18196679353203785777
14420673 8 17828478064917963890
15042514 8 18337677524114341171
15279308 51 18122067769167859783
15669948 3 18336556026791050532
16945 1 18043271178617333515
20645477 56 18342737412659227584
20871998 184 18409453578655499261
21650355 55 18260550030204787656
22112679 90 18051138282507767167
22182313 1 17682700423776666757
2297311 6 18336560335002158788
23388829 49 17261027148034240341
23402539 116 18342448275176089471
23419403 2 16841036680557678079
23559900 14 18121798140338842550
23598288 3 18187088390140995230
23728640 28 18410572920269191530
257057 1 17694211579652140439
2748010 2 18120960338042591015
465052 167 17825693272378519667
4663303 62 17838343977820089967
5706482 22 18411134706259633955
5924683 9 18128519630976510074
6338986 31 17621873618675825711
7364860 26 17693660316436314463
81228 2 18195791088946662962
84936 31 16983482461747893183

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
7.31
3.16
1.1
14.61
2.06
0.05
-1.31
-3.01
-2.69
1.59
-0.23
0.24
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
639.845

> <PUBCHEM_SHAPE_VOLUME>
186.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$