66761464
  -OEChem-04242402173D

 32 34  0     0  0  0  0  0  0999 V2000
    4.6221   -2.8366   -0.3494 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6215    3.5124    0.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528    1.0034   -1.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222    1.1739    0.4591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8401   -0.1374   -0.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864    0.0804    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9617    1.0737    0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5425    0.5391   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198    2.0282   -0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766    2.3784    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7258    0.6510   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784   -0.6232   -1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3262   -0.5827    1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -1.2652    0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879   -0.3405   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7245   -1.4058   -0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5304   -1.3835    0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809   -2.1619    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3489   -1.7036   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359    0.3801    1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334    2.0542    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052    2.5021    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175    2.3421   -1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0779   -1.2425   -1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0928    0.2281   -1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692    0.2855    1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5677   -1.2016    1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -1.6301    0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623    0.0258   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5350   -1.9239   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1631   -1.8813    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9024   -3.2246    0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66761464

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
18
16
11
14
12
13
15
7
8
6
17
3
10
5
19
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.57
11 0.57
12 0.44
13 0.44
14 -0.15
15 -0.15
16 -0.29
17 -0.29
18 -0.15
19 0.18
2 -0.57
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
4 -0.48
5 -0.66
6 0.12
7 0.36
8 -0.14
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
5 4 6 8 9 10 rings
5 5 12 13 16 17 rings
6 6 8 14 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03FAB2F800000002

> <PUBCHEM_MMFF94_ENERGY>
43.9059

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.46

> <PUBCHEM_SHAPE_FINGERPRINT>
11806522 49 18410856534508367306
12107183 9 18198919011340032889
12363563 72 18338239271344842786
12553582 1 18264205812041308587
12596599 1 17916041074112652419
12892183 10 13183014112053303543
13009979 54 17845667962037430610
13140716 1 17837767099235181856
13533116 47 18268713982320840923
13544592 145 18113896070544969707
13583140 156 14691434011521156170
13911882 115 17753062875510614715
13955234 65 18126285487430241121
14251717 144 18337952406273515179
14576447 43 18341615936299823934
14767858 380 18263664947664077654
15375462 189 18131353059165503299
15477762 27 18410855481924810144
15635459 17 18187080706629385275
1813 80 18130801022613289638
18186145 218 17530962488708758787
193927 3 18129668491462051806
19422 9 18202007642054116929
200 152 18413669097667790739
20291156 8 18342739576663459082
20388580 30 18413389843051781718
20645477 70 18336252557371375351
20671657 53 18411704270341248331
21452121 199 18335969879724583912
21713013 43 17968093079932121535
221357 26 18334290955602552823
221490 88 18335424577401631722
2255824 54 18197781209166650396
23379529 103 18200602376047986158
23402539 116 18267584603052885250
23559900 14 18409157831914167457
23596394 208 18114166558684107543
2838139 119 15503235525724619998
2871803 45 18113896052874691483
3323516 105 18261111915264399203
33824 294 18265049317695087896
3421961 26 18412824711318342592
458136 41 18048609410175134441
46194498 28 17604149345539121655
465052 167 18272937163238297063
5486654 36 18263939764919116411
6669772 16 18124325058815419948
7364860 26 18340203115118242368
7970288 3 18341612555940003518
9709674 26 18262235642239796859

> <PUBCHEM_SHAPE_MULTIPOLES>
371.18
8.78
3.08
1
5.24
1.25
0.1
-7.77
0.87
-3.02
-0.06
0.88
-0.06
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
797.339

> <PUBCHEM_SHAPE_VOLUME>
207.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$