70468264
  -OEChem-04232406123D

 39 39  0     1  0  0  0  0  0999 V2000
   -4.8712    0.3885   -0.5813 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5610   -1.1048    0.9685 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1834   -1.5978   -1.1153 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196    3.1169    0.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6539    3.3373   -0.1669 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722   -1.1796   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627    0.3616   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4745    1.1299    0.4675 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9146   -1.5828    1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162   -1.8426   -1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297    0.6718    0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9051   -3.0858    1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7949   -1.4797   -1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784    2.6276    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6659    0.1363    1.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963    0.7891   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871   -0.2821    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9175    0.3706   -1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129   -0.1650   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0266   -0.6095   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4482   -1.5483   -0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734    0.7448   -0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503    0.5989   -1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7612    0.9986    1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9128   -1.1862    1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379   -1.1332    1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931   -1.5629   -2.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2179   -2.9325   -1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010   -3.2923    2.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6792   -3.5947    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333   -3.5200    1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052   -2.0117   -2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9498   -0.4098   -1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2810   -1.7632   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1918    0.0387    2.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0720    1.2004   -1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5112   -0.6961    2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968    0.4656   -2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716    4.0831    0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 14  1  0  0  0  0
  4 39  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70468264

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
29
31
19
35
21
28
27
13
38
34
15
12
24
30
20
25
5
37
36
22
32
11
23
16
18
7
17
10
6
2
9
8
3
33
14
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.34
11 -0.14
14 0.66
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.14
2 -0.34
20 1.16
3 -0.34
35 0.15
36 0.15
37 0.15
38 0.15
39 0.5
4 -0.65
5 -0.57
8 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 12 hydrophobe
1 13 hydrophobe
1 4 acceptor
1 5 acceptor
3 4 5 14 anion
5 6 7 8 9 10 hydrophobe
6 11 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
043342A800000001

> <PUBCHEM_MMFF94_ENERGY>
34.4507

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.587

> <PUBCHEM_SHAPE_FINGERPRINT>
11405975 8 18410853257633014921
12363563 72 18338516314179067498
12553582 1 18337401422109900674
12707595 3 18409732833261049610
12788726 201 17904492805065915808
12841375 25 18342179929935488612
13533116 47 18129096900556533751
13911987 19 17970376843751981038
14252887 29 18202279187256577106
14289901 80 18198057178707132537
15422964 175 18128250082696582990
1813 80 18201722799865400190
18186145 218 17748818644779033925
18222031 100 18130782322136038470
200 152 18115035099871599558
20361792 2 18271524187431942244
20369508 70 18335414656011269282
20626108 58 18199165378584672019
20645477 70 18341327889859516255
20671657 53 18338231574652373530
20832881 197 18188770527141319001
21250096 35 18336824178315361866
21296965 67 18341612556044523812
2255824 54 18340206400884014916
23419403 2 17680671953498002068
23557571 272 17767104420902706498
23559900 14 18131348618000617987
23598288 3 17541960693110300208
23598291 2 18129399157951542712
23728640 28 16967725266347405570
314173 41 18410579474230906014
3286 77 18114451280213040519
3323516 105 18186519916938953787
463206 1 18188203195953140699
7364860 26 18271527606236835952
7615 1 17703526453442515513
7970288 3 18200316515698819214
81228 2 17694213375360050312
8272917 22 18269279117600329861
9709674 26 18265616666085722043
9841814 1 18409161095930803914

> <PUBCHEM_SHAPE_MULTIPOLES>
378.03
8.48
3.09
1.41
5.31
2.16
-0.03
-6.17
2.19
-3.23
-0.67
-0.56
-0.7
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
770.423

> <PUBCHEM_SHAPE_VOLUME>
220.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$