20868353
  -OEChem-05012417143D

 29 30  0     0  0  0  0  0  0999 V2000
    2.4670    1.4760   -1.7463 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7701   -1.2491    1.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6681    2.6284    0.6795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400   -1.9669   -0.3351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454    0.2513    0.2193 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0922   -0.8227    0.9669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401    0.2888    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7331   -0.8579   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3402   -0.8788   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3330    1.4771    0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450   -0.5393    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4258    0.3305    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6082   -0.8398   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7258    1.4980    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.3568   -0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1202    0.1366    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4822   -2.1053   -0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3927    0.8164   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8767   -1.8365   -0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966    1.1365    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5107    0.3621   -0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2786    2.4165    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3401   -2.3650   -1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1342   -2.9367    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5566   -1.9928   -0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3093    1.8908   -0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2153    0.4309    0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    0.6769   -1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3138    3.3445    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6 16  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20868353

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
14
7
11
8
2
13
9
12
3
6
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.12
10 0.08
11 0.05
12 -0.15
13 0.71
14 -0.15
15 0.12
16 0.11
17 0.14
18 0.18
19 0.15
2 -0.02
20 0.37
21 0.15
22 0.15
29 0.45
3 -0.53
4 -0.57
5 -0.55
6 -0.41
7 0.12
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 donor
1 4 acceptor
1 5 donor
1 6 acceptor
5 2 6 11 15 16 rings
6 7 8 9 10 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
6

> <PUBCHEM_CONFORMER_ID>
013E6D0100000001

> <PUBCHEM_MMFF94_ENERGY>
42.1817

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.45

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18408324397799915253
10498660 4 18342740680486125257
10616163 171 18412827997274902679
10912923 1 18333446538987847722
11132069 177 18341052926116529613
12107183 9 17615682939004510802
12173636 292 17984142557248766117
12236239 1 18334011705492501078
12403814 3 18041000601418042493
12507557 5 17749111114202258940
13167823 11 18336261258574573738
13897977 58 18413390929894947761
14739800 52 18198327633167527592
15196674 1 18411418393091689474
17349148 13 18187364341541947066
17492 89 18337673018625472123
17862501 102 18334852809996253330
19050596 39 18408605842447974475
192875 21 18113620100956917812
200 152 18260545649648966279
20300324 65 18341895207889519043
20645477 70 15791721963294246138
20715895 44 17901095331569652221
21065198 48 18334572417430494146
21267235 1 18339931506082330671
22646028 1 18333446538755745290
2297311 6 18060430126467092917
23366157 5 18119819001633650006
23402539 116 18412821404119697751
23557571 272 17846506932237796357
23559900 14 17985545555070001990
329604 57 18117563040492137127
34934 24 18339920412466342915
4409770 3 16025915431618147182
474 4 17748832946766947980
5104073 3 18410572868533944586
573450 72 18337100181645922203
58051976 378 18343584014694797135
67856867 119 18262236749993459516
9709674 26 18409455764768239211
9971528 1 18040436564842721902

> <PUBCHEM_SHAPE_MULTIPOLES>
344.73
10.55
2.03
0.96
3.58
0.35
-0.23
-0.29
-0.3
-1.65
0.02
0.62
0.19
-1.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
728.823

> <PUBCHEM_SHAPE_VOLUME>
194.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$