4090683
  -OEChem-05241320173D

 46 47  0     0  0  0  0  0  0999 V2000
   -4.8536   -3.5533   -0.4229 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4054   -2.6178    0.7795 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370    2.2792   -0.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4981   -1.4775    0.3459 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541    0.2493    0.3861 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4073   -0.8315   -0.4333 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    0.3408    0.1960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1838    0.9774    0.0304 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678    1.0751    0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9454   -0.7915   -0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3155    0.2099    0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1933   -1.6568   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649    1.0750    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053    0.2229    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5960   -1.6579   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660    1.0723    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2152    0.2035    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899    0.7124   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6701   -0.1489    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7712    2.0629   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9636    0.3525   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0647    2.5641   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1609    1.7090   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4740   -2.3711   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0171    1.8070    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1614    1.6378   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1032   -1.4873   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604   -0.3518   -1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2930   -0.2340    1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1977    0.8595    0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2466   -2.3874   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1003   -2.2214    0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978    1.5874   -0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288    1.8552    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3476   -0.2669    1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481   -0.5443   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5025   -1.0439   -0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5790   -2.1816    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6847   -2.4044   -1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -0.6579    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002   -0.8769    0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378    2.7534   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8462   -0.2706    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2188    3.6206   -0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1680    2.1011   -0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9471   -2.0417   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 24  1  0  0  0  0
  3 16  2  0  0  0  0
  4 19  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 40  1  0  0  0  0
  8 17  2  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  2  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4090683

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
62
10
49
40
65
30
18
29
14
42
28
12
39
60
57
46
41
16
11
38
13
4
27
56
26
23
66
44
43
50
52
21
64
31
3
48
51
63
34
7
25
8
2
37
58
55
19
35
17
45
15
33
9
24
47
59
36
20
32
53
22
5
54
61
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.34
10 0.27
11 0.27
12 0.27
13 0.27
14 0.06
15 0.27
16 0.57
17 0.3
18 0.09
19 0.08
2 -0.34
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.96
3 -0.57
4 -0.36
40 0.37
41 0.06
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.81
6 -0.81
7 -0.37
8 -0.51
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 cation
1 7 donor
1 8 acceptor
6 18 19 20 21 22 23 rings
6 5 6 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
003E6B3B00000001

> <PUBCHEM_MMFF94_ENERGY>
58.1956

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.603

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 17967534537105483032
10411042 1 18120374513911113083
11315181 36 17489585654511673873
11524674 6 17346877858314429863
11545043 162 18272083920444686505
11719270 70 18131348567205153654
11963148 33 18336822014470223674
11991303 11 14273747286337936464
12091667 2 17385726876709649033
12643181 29 18411416185821280349
13533116 47 13254805595167587476
13668630 136 18412829071353758518
13685833 64 18341896290437737360
13885169 127 18410292475910376416
14178184 131 18059852921486555758
14251764 18 12751227109045195560
14344974 204 18128537252705808079
14556957 393 15140965010925484286
14933364 13 18410855447660550008
15183329 4 18260828155460149768
15352257 5 18413389826204702590
15419008 91 18340185437540027360
15510794 2 18272367568985746938
17093844 174 18408319978236727209
17492 89 18193276523698264813
18927931 339 18261112998302831563
21267235 1 18260833717965102313
21623969 137 17704357662863688190
220451 1 17894627015720061768
23081809 10 16877937214151295952
23559900 14 18341322379796900889
3004659 81 18187365411832991416
397830 11 18058156396946300040
4073 2 18187651327351965602
465052 167 18131635587010666276
559249 180 18410573989894986807
9831232 110 18341620270565683790
999808 66 18334863856969104787

> <PUBCHEM_SHAPE_MULTIPOLES>
447.7
25.8
2.81
0.7
30.27
1.95
0
10.02
0.87
-5.72
0.21
0.17
0.05
1.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
919.504

> <PUBCHEM_SHAPE_VOLUME>
258.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$