445132
  -OEChem-04182420433D

 35 36  0     1  0  0  0  0  0999 V2000
   -4.3136   -1.1199   -0.3671 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    0.8211    1.4672 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    2.6147   -1.5359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041    3.3993    0.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3752    0.1104    0.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622   -1.4644    0.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5062    1.7862   -0.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7221   -2.6145   -0.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3392   -2.1032    0.9165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3709   -1.9065   -1.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6598   -0.7214   -0.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353    0.2144    0.2605 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0687   -0.4209   -0.2860 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927    1.6123   -0.7603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2269    2.0739   -0.1789 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8827    1.2632    0.4892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4049    1.1268    1.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0873   -0.1814    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162   -1.1268    0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1582    0.6053   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496   -2.1896    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437   -1.7790   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687    0.7333   -1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449    2.0795   -0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915    2.1442    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531    1.6086    1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573   -0.8484    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581   -0.6873   -0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863    2.2748   -1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528    3.4005    1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823   -2.8209   -0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071   -2.7988    1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149   -0.1340   -0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9096   -2.9008    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7490   -2.6556   -1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 22  2  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 20  1  0  0  0  0
 13 22  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
445132

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
27
36
20
24
32
15
19
28
8
4
29
34
21
11
30
9
31
22
13
14
33
2
35
12
16
17
10
26
6
5
7
23
3
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 1.51
10 -0.77
11 -0.7
12 -0.42
13 -0.49
14 0.28
15 0.28
16 0.58
17 0.28
18 0.28
19 0.57
2 -0.56
20 0.69
21 0.12
22 0.57
29 0.4
3 -0.68
30 0.4
33 0.37
34 0.5
35 0.5
4 -0.68
5 -0.55
6 -0.57
7 -0.57
8 -0.57
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 acceptor
1 11 acceptor
1 13 donor
1 2 acceptor
1 21 anion
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 9 10 11 anion
5 2 14 15 16 17 rings
6 12 13 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0006CACC00000001

> <PUBCHEM_MMFF94_ENERGY>
27.1476

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.278

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17988626489836033689
11806522 49 18411983572117358776
12403259 226 18337107844484769464
12596599 1 17843419383797389326
12633257 1 15985105245166446199
13004483 165 18340195311389245983
13083527 12 18115566189873326434
13544653 18 18412829105312479483
13583140 156 15122659185973672674
14787075 74 17772750717679844816
15196674 1 18411420596325574867
15534591 1 8069736374008512561
16945 1 18263100927689019936
17357779 13 18334003995651665127
19141452 34 18123759659870692361
193927 3 18272099265993770935
20281475 54 18272371949356757409
20291156 8 18342454863656064143
20388580 30 18335704983200355357
20645477 70 18042967764858114473
21250096 35 18343017818036055139
21501502 16 18190186672427562504
21634736 98 18410011014045355978
221490 88 18410860932396759338
23379529 103 18201165373087779118
23402539 116 18260266317802881778
23559900 14 18340478968252060960
23622692 118 18339921498739757830
2871803 45 18334292050296915363
3286 77 17917707977101192048
4463277 69 18343304760010313759
46194498 28 17604985000478357615
9709674 26 18335709325375335834

> <PUBCHEM_SHAPE_MULTIPOLES>
387.94
8.91
3.19
1.05
4.42
0.92
0.08
-7.54
1.98
-0.57
0.44
0.59
0.13
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
800.847

> <PUBCHEM_SHAPE_VOLUME>
222.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$