49791089
  -OEChem-04262418253D

 39 41  0     0  0  0  0  0  0999 V2000
   -0.5699    0.7578    0.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -1.9876   -0.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1251    2.3811    0.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0716    0.3457    0.6507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0606   -0.1988    0.8236 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883    0.8352    0.3567 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330   -0.7925   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516    0.4779   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319   -0.5663   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    0.8171   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3015   -1.5651   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4751   -2.1066   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371    1.3813    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8395   -2.8642   -0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5232   -3.1328   -0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7143   -1.2798    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871    1.6749   -1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4237    0.1963    1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0470    1.6465   -0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9331   -0.5917    1.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9255    1.2082    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5606    3.3636   -0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5292   -2.3345   -0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    2.4494    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5412   -3.6934   -0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8521   -4.1532   -0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2217    2.2415   -1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4244    0.6317    2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0642   -0.6913    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264    0.3396    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8722    2.1831   -1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665   -1.6001    1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7016   -0.3792    2.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9488   -0.4814    2.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8752    0.7896   -0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9673    1.4634    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4837    2.9839   -1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5904    3.6654   -0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9132    4.2393   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  5 30  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 21  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49791089

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
23
15
45
27
3
35
25
11
44
7
50
43
56
2
9
48
17
38
8
29
39
24
52
5
12
37
30
47
26
16
42
28
33
51
53
40
20
14
46
4
18
54
22
13
6
32
36
34
21
31
10
49
41
55

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.28
10 -0.15
11 0.09
12 -0.15
13 -0.01
14 -0.15
15 -0.15
16 0.54
17 -0.15
18 0.3
19 0.14
2 -0.57
20 0.26
21 0.28
22 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.56
30 0.37
31 0.15
4 0.31
5 -0.73
6 -0.71
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 acceptor
5 1 7 8 9 13 rings
5 4 6 10 17 19 rings
6 7 9 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02F7C07100000001

> <PUBCHEM_MMFF94_ENERGY>
40.6262

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.7

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17476078406840158990
11552529 35 17170406374641354835
12107183 9 18116983395710433322
12236239 1 18188490293895654552
12403259 226 17698439172096815979
12422481 6 18041836195246437460
12596602 18 17168145671919503897
12892183 10 17749398082769039755
12969540 114 16845289444982905221
13140716 1 17834116729168321203
14294032 229 18272093812423878869
14466204 15 18412539916305954320
14790565 3 18337114570018809940
15196674 1 18341335556365979702
1601671 61 18411984671819111360
16752209 62 18270959171599511274
19784866 170 18408892823340675857
200 152 11239736179154200014
20715895 44 18120929512883368689
21279426 13 18272099249372772590
212916 134 18130496509453394594
21421861 104 17968931969008098834
22182313 1 18127438771764180871
23402539 116 18202282550031275788
23559900 14 17917445241494061700
335352 9 18412548674382490014
350125 39 18269278031521950939
5104073 3 18335697308262654970
5385378 56 18199764565414267539
59755656 215 18270689658496844254
7226269 152 18060703913964332888
9862522 239 18410283710193030525

> <PUBCHEM_SHAPE_MULTIPOLES>
420.2
10.76
3.38
1
0.71
0.44
0.25
-9.08
1.14
2.76
-1.17
-0.48
-0.02
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
910.54

> <PUBCHEM_SHAPE_VOLUME>
233.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$