71916
  -OEChem-10091913503D

 35 35  0     0  0  0  0  0  0999 V2000
    2.4718   -2.3826   -0.8875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553   -2.6424   -0.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146   -1.6304    0.8278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3293    1.5305   -1.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405    0.6508    0.4789 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6646    0.8874    0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591   -0.4220    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879    0.7624    0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707   -1.4814   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567    2.1527    0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944   -0.1720   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475   -1.3563   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974   -0.5308    0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9708    0.7100    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142    3.1535   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7052    0.4994   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0163   -3.3294    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480    3.6005   -0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507    1.5927    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8436    2.6181    1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3657    1.9233    1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -0.0797   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1888    1.7030    1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2703   -0.0478    1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867    1.5164    0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7871    0.5473   -0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4494   -0.4660   -1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690    3.5435   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2175   -2.5558   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2190   -3.8198    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7181   -2.8408    0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564   -4.0889   -0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185    4.3284   -1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5179    3.2505   -0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8154    1.3753   -2.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 29  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  1  0  0  0  0
  4 35  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 18  2  0  0  0  0
 15 28  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71916

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
43
40
50
16
23
12
27
29
49
14
33
17
47
39
4
36
44
21
26
22
28
18
32
45
6
31
11
25
8
13
20
35
37
48
7
34
10
24
30
46
15
41
1
19
38
42
9
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
10 0.28
11 -0.15
12 0.08
13 0.54
14 0.3
15 -0.29
16 0.28
17 0.28
18 -0.3
19 0.15
2 -0.53
22 0.15
25 0.37
28 0.15
29 0.45
3 -0.57
33 0.15
34 0.15
35 0.4
4 -0.68
5 -0.73
6 -0.14
7 0.09
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 18 hydrophobe
1 2 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 donor
6 6 7 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
7

> <PUBCHEM_CONFORMER_ID>
000118EC00000002

> <PUBCHEM_MMFF94_ENERGY>
48.7876

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.6

> <PUBCHEM_SHAPE_FINGERPRINT>
12173636 292 17764307645136124004
12730499 353 18339933718058722393
13134695 92 18193276295337121526
13899415 180 18051675660305062118
14250199 8 18341612560645498129
14508225 48 17981054011900862070
14648413 74 18410301314921209130
15042514 8 17113827847671364002
15848700 24 17985262972060326662
167882 2 18410858780676120708
16945 1 18342468053474282538
17134986 127 18266745868875279884
17539 30 17259345471265220110
18186145 218 18263924350529300065
18785283 64 18337403676914541689
20645477 70 18202006512351481319
20671657 53 18126287432813055219
21524375 3 17975695301132521512
21639500 275 18343294856211445665
221490 88 18412830192166656243
2255824 54 18342461400269299407
22892500 29 18335977554672970615
23114952 82 18409166606110535653
23366157 5 18334015012359200586
23402539 116 17840020737163071983
23557571 272 17530976816957112889
23559900 14 18341889675650083642
2748010 2 18339935908149483195
3071541 12 18340781385414882064
3091708 16 8823675929786357138
5281201 14 18337389336551873557
7364860 26 18342463634000108888
7471813 234 17630872825244244793
81228 2 17478634316534660866
81539 233 18338234976498703784

> <PUBCHEM_SHAPE_MULTIPOLES>
341.97
7.36
4.08
1
8.67
0.2
-0.11
-4.67
-1.72
-6.01
-0.97
0.43
-0.31
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
700.177

> <PUBCHEM_SHAPE_VOLUME>
197.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$