49865743
  -OEChem-05102409313D

 41 42  0     0  0  0  0  0  0999 V2000
    0.9039   -2.4206    0.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.7872   -0.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949   -0.8210   -0.3535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0944   -0.1059   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4379   -1.1054   -1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5742   -0.4355   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766   -0.7716   -1.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410   -0.2452   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2882    0.5508    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163    1.0673   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5131   -0.7209    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1369   -1.2210    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890    0.6362    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7079    1.5911   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7341    0.5637    2.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125    2.1283   -0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515   -1.6209    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032    1.0996    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8596   -1.1576    0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353    0.2013    0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0046    0.9081   -0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5673   -0.1229    0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086   -2.1148   -0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9887   -1.1189   -2.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0878   -0.4336   -1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6703   -1.4498    0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5804   -1.5065   -2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9212    0.2019   -2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2339    1.5618    0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3503    0.2813    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950   -1.6874    0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7227   -0.4437    2.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7178    0.9669    2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3580    1.1960    2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558    2.4356   -1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500    3.0115   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317    1.7993   -0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3627   -2.6859    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3439    2.1550    0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6631   -1.8570    0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1538    0.5620    0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49865743

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 -0.12
11 0.09
12 0.47
13 0.09
14 0.47
16 0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
3 -0.87
31 0.4
38 0.15
39 0.15
40 0.15
41 0.15
7 0.37
8 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 3 cation
1 3 donor
4 4 5 6 9 hydrophobe
6 11 13 17 18 19 20 rings
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
21

> <PUBCHEM_CONFORMER_ID>
02F8E40F00000002

> <PUBCHEM_MMFF94_ENERGY>
45.2991

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.621

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18411702097288360495
10688039 33 17894909603378515661
10906281 52 18339366396039785060
10967382 1 18336252553318845212
11089746 13 17346589790573221657
11796584 16 15769780178043535414
12035758 1 17895188943597724352
12236239 1 18060136561505720439
12596602 18 18344149207217369587
12633257 1 18334297582921817307
13140716 1 17974837678152692416
14251764 18 18272088323213049127
14341114 176 18333734611202993279
14739800 52 17130131242346831865
15048467 5 17489864951296101306
15081414 286 18410288125509367572
15142383 8 18114738236016498549
15196674 1 18336535032975226268
15475509 8 18058469667745218516
15527383 91 18334575746241047645
1601671 61 18059853965204818639
16945 1 18263918999126708060
18785283 64 17605002592047652093
20739085 24 18261117408501658501
21267235 1 18335981970521979194
2334 1 17398665092479939636
2748010 2 17614838944051129644
33382 64 16081363003862736826
350125 39 18410007741259534892
4340502 62 16226041206928368570
465052 167 17748828505686218810
5104073 3 18339350993464389187
7495541 125 16008753528054895551

> <PUBCHEM_SHAPE_MULTIPOLES>
394.87
13.04
2.1
1.21
15.41
0.61
-0.31
-0.33
-5.89
-1.57
0.25
2.03
0
-1.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
825.126

> <PUBCHEM_SHAPE_VOLUME>
224.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$