3453217
  -OEChem-05072417003D

 32 34  0     1  0  0  0  0  0999 V2000
    4.4418   -1.0303    0.1488 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4312    0.5109   -1.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -3.5177    0.5007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1463   -1.2953    0.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    1.5244   -1.6599 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9219    2.1172    0.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4829   -1.2769   -0.0576 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628    1.3145   -0.4705 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7578    1.1556   -0.2724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2273    1.3349   -0.4232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2315   -0.2258   -0.7151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0684    1.5366    1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5617    0.0615   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0366    2.3873    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953   -1.1720    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648    2.4913    1.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665    0.1080   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6852   -0.4198   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6714   -2.3135    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118   -1.0409    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640   -2.2498    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460    1.9119   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139    1.7119   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963   -0.3399   -1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0382    0.6851    1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0471    2.0203    1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8605    3.0811    0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907   -2.2025    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9931    3.2018    2.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6400   -3.1486    0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3893    0.4007   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -4.1910    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 18  1  0  0  0  0
  2 31  1  0  0  0  0
  3 19  1  0  0  0  0
  3 32  1  0  0  0  0
  4 18  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 28  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 18  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 30  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
3453217

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.18
10 0.28
11 0.43
12 0.14
13 -0.14
14 -0.29
15 0.1
16 -0.29
17 0.13
18 0.66
19 0.08
2 -0.65
20 0.18
21 -0.15
27 0.15
28 0.4
29 0.15
3 -0.53
30 0.15
31 0.5
32 0.45
4 -0.57
5 -0.52
6 -0.52
7 -0.87
8 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 cation
1 7 donor
3 2 4 18 anion
5 9 10 12 14 16 rings
6 13 15 17 19 20 21 rings
6 7 9 10 11 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
12

> <PUBCHEM_CONFORMER_ID>
0034B12100000001

> <PUBCHEM_MMFF94_ENERGY>
70.4543

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.266

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18341891939266510571
10967382 1 18338796839677576090
1100329 8 18338508733414279114
12553582 1 17112412217217609018
13140716 1 18411422769478696208
14178342 30 18051965918874677274
14617773 55 18130512929144827009
14787075 74 17912078662061006077
15196674 1 18409445920924106239
15209289 33 18341054017222975626
15375462 189 18342457067195651099
15420108 30 14887619575054922305
16752209 62 17916861310230000693
16945 1 18049164371430869192
19591789 44 18193276523218626043
200 152 18341885256413416527
20510252 161 18272084951115264738
21267235 1 18411987936004883863
22112679 90 17917433073435285801
2334 1 18410859888265830734
23388829 49 18267583502992085625
23402539 116 18130494275832991223
23419403 2 16106614568843628838
23557571 272 17489303027918887402
23558518 356 18196669405342025088
23559900 14 18338223874045030466
2748010 2 18263936594975054806
34934 24 17988351693485481581
350125 39 18409169887771387700
352729 6 18337399322045290658
394222 165 17749945678235541744
4409770 3 15315717412289697133
537710 114 18410857698085879901
6992083 37 17331120494640226467
7097593 13 17835530323010992819
7364860 26 18341608209822326998
7471813 234 18057295354645086351
7832392 63 17837213671128913650

> <PUBCHEM_SHAPE_MULTIPOLES>
394.73
6.38
3.13
1.03
0.91
0.46
-0.02
1.09
-1.06
-0.71
0.92
0.18
-0.52
-0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
863.496

> <PUBCHEM_SHAPE_VOLUME>
213.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$