57602690
  -OEChem-05092403453D

 45 47  0     1  0  0  0  0  0999 V2000
    0.8861    0.8848   -1.4913 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5632    2.6671    1.0337 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320    2.9331   -1.1667 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641   -2.9927    0.9526 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6994   -2.1762    0.5131 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4319   -0.4800    2.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572   -1.8879   -2.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8571   -0.9071    1.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110   -1.1419   -0.4024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492   -1.3695   -0.3427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8617   -1.6212    0.6873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0284    1.2868    0.8166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7235    3.4995    1.2745 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765   -0.8535   -1.5546 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3760   -1.8710   -0.9639 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5028   -2.1962    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215   -0.4311   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743    0.7782   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6065    1.4880   -1.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8228    1.5906   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2025   -1.0029    0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839   -1.4344   -0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1967   -0.8603   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5219    0.5853   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1809    3.4775    1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3464    1.3081   -1.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2299    2.5342    0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5316   -1.8074    2.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288   -1.1738   -2.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779   -2.7196   -1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631    2.5571   -1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9661    1.3866   -2.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091   -0.9492    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6788    0.9352   -0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0750    2.1842   -1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2949   -2.5940    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2082    4.1924    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3550    4.0184    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9728    2.7395    1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9714    0.9813   -2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9711    3.3056    2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8640    4.4522    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3094   -1.2561    2.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8337   -2.2281    2.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0027   -2.6092    1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 16  2  0  0  0  0
  5 21  1  0  0  0  0
  5 36  1  0  0  0  0
  6 21  2  0  0  0  0
  7 22  2  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 10 33  1  0  0  0  0
 11 23  2  0  0  0  0
 12 24  1  0  0  0  0
 12 27  2  0  0  0  0
 13 27  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  2  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57602690

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
32
17
7
25
14
33
3
29
26
21
23
18
4
22
16
34
11
13
19
2
9
10
30
6
24
12
31
15
8
5
20
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.45
10 -0.65
11 -0.51
12 -0.57
13 -0.88
14 0.44
15 0.28
16 0.58
17 0.12
18 -0.28
19 0.37
2 -0.46
20 0.37
21 0.71
22 0.63
23 0.54
24 0.14
25 0.23
26 -0.11
27 0.46
28 0.28
3 -0.08
33 0.37
36 0.5
4 -0.57
40 0.15
41 0.4
42 0.4
5 -0.65
6 -0.57
7 -0.57
8 -0.22
9 -0.39

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 10 donor
1 11 acceptor
1 13 donor
1 25 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 12 13 27 cation
3 5 6 21 anion
4 9 14 15 16 rings
5 3 12 24 26 27 rings
6 1 9 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
14

> <PUBCHEM_CONFORMER_ID>
036EF28200000001

> <PUBCHEM_MMFF94_ENERGY>
71.557

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.286

> <PUBCHEM_SHAPE_FINGERPRINT>
11135609 201 18128254678353450064
11796584 16 11386367010800179499
12403259 118 18410572851649551495
12422481 6 18042670725004494428
12596602 18 16878498076460727016
12633257 1 17749682774876532991
12892183 10 18186800305046280470
12925494 130 18337393726088103921
13103583 49 17604429587470106962
13140716 1 18335139739401984748
13583140 156 18187643540755898055
14739800 52 17985528174001837880
14790565 3 17970917876408988388
14848178 5 11025788821449465188
14950920 106 17895186692887233218
15510800 12 12901533625095214840
16989378 47 10954290763451352984
20715895 44 17907296555596233633
20739085 24 17968094205862029430
21033648 29 18130212753696133867
21864079 5 18341610442714691420
23559900 14 18058455296663385382
3117164 225 18117268160495013642
3459 110 18041288694727976265
38570 142 17316226880368168188
392239 28 18120374525498042613
46194498 28 12247094460225037875
469060 322 18117299123362715185
5104073 3 18333447629872695680
7808743 9 18058166314009630294

> <PUBCHEM_SHAPE_MULTIPOLES>
533.52
13.75
4.04
1.85
1.27
2.17
0.19
8.06
7.6
-0.18
1.05
-0.88
-0.07
1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1088.987

> <PUBCHEM_SHAPE_VOLUME>
312.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$