66900567
  -OEChem-04262410413D

 45 46  0     0  0  0  0  0  0999 V2000
   -0.5558    2.5812   -0.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9680   -1.8463   -1.8906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2905   -1.8516    1.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2512   -1.6405   -2.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1385   -0.8866    2.5078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4285   -1.3772   -0.9530 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.2872    0.1108    0.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4287    1.1029    1.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2143   -0.2104    0.0584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3378   -0.3241   -0.2794 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6127    1.8928   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988    0.0081   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0069    0.4805   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359    1.8577   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018    0.7143   -1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025    0.1389    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209    2.3653    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    1.6589    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133    0.8665    0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1146    0.4025   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480    2.1215   -1.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374    1.3937   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652   -1.2192   -1.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529   -0.8877    1.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3161    0.1278    0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4162   -0.8707    0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008   -3.0680   -2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3326   -2.9188    2.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5559   -0.7223    1.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0290    0.3727   -1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776    3.2828    1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5432    2.0943    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1417    0.6709    1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6149    2.8924   -2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7171    1.6108   -1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2934   -1.0634   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2827   -1.7218    0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867   -2.8848   -3.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133   -3.8106   -2.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0217   -3.4467   -2.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5091   -3.6035    2.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771   -3.4641    2.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042   -2.5249    3.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3496   -1.4547    1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7327    0.1122    2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 23  1  0  0  0  0
  2 27  1  0  0  0  0
  3 24  1  0  0  0  0
  3 28  1  0  0  0  0
  4 23  2  0  0  0  0
  5 24  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 25  2  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 36  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 21  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 25 26  1  0  0  0  0
 26 29  2  0  0  0  0
 26 37  1  0  0  0  0
 27 38  1  0  0  0  0
 27 39  1  0  0  0  0
 27 40  1  0  0  0  0
 28 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
66900567

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.17
10 0.91
11 0.08
12 0.09
13 0.12
14 0.08
15 -0.15
16 0.09
17 -0.15
18 -0.15
19 -0.15
2 -0.43
20 0.13
21 -0.15
22 -0.15
23 0.63
24 0.63
25 0.62
26 -0.14
27 0.28
28 0.28
29 -0.3
3 -0.43
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.37
37 0.15
4 -0.57
44 0.15
45 0.15
5 -0.57
6 -0.52
7 -0.52
8 -0.57
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 29 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
1 8 acceptor
1 9 donor
6 11 12 13 15 17 18 rings
6 14 16 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
5

> <PUBCHEM_CONFORMER_ID>
03FCD25700000001

> <PUBCHEM_MMFF94_ENERGY>
109.4579

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.905

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18340188771035412720
11488393 25 17129868210761296718
11796584 16 17603865564312691784
11828532 37 17678187186200486795
12156800 1 17052683808166162503
12202916 173 18410002239564469967
12236239 1 15913610557968743013
12596602 18 15913331286352076471
13402501 40 18411136922225251813
13726171 33 17608977270805821677
13965767 371 15192797080112231113
14114207 22 16155091816883937627
15183329 4 13767922391177146048
15510800 12 18336277789745596387
20028762 73 17560510815443433014
20511986 3 16271932554344487609
20603629 256 17131000750112312142
20642791 13 18267585715423340229
21133410 52 16032120697641094332
21304304 249 18261107482721129462
21623969 137 18131066018259479564
21781051 124 18342745084014553430
22224240 67 17560788944877762012
23559900 14 17822572836181685933
3004659 81 16805321106792591632
3383291 50 18040434417185560083
392239 28 16486407844971073523
4340502 62 17275101739279221948
465052 167 18409163312487739304
5104073 3 17844247320221543104
57527293 21 18191884515521784123
9709674 26 18409175428432180589

> <PUBCHEM_SHAPE_MULTIPOLES>
539.89
14.26
2.85
2.24
11.51
0.76
0.43
3.51
-6.01
-1.15
0.25
0.05
2.19
2.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
1155.35

> <PUBCHEM_SHAPE_VOLUME>
298.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$