56851827
  -OEChem-04162419463D

 26 26  0     1  0  0  0  0  0999 V2000
   -5.0071   -1.0120    0.2011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9656   -1.3466    0.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    2.9781    0.7100 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7733    0.6041   -0.3667 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7528   -0.4265    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824    0.1966   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509   -0.3470   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1004   -0.5156    0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6018    0.5345   -1.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054    1.9334    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375   -0.8902    1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390    0.1598   -1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568   -0.5524    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2902   -1.3162   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849    0.6733   -1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3868   -1.4471    0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8304   -0.3278    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1029   -0.5164   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5898    0.6400   -0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4144   -0.7791    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2902    1.0906   -2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501   -1.4412    1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6445    0.4305   -1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8680   -2.1034    0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7623   -0.3522   -0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2885   -1.5057   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  2  0  0  0  0
  9 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56851827

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
28
37
22
13
44
33
35
38
46
26
27
36
40
12
34
47
25
4
30
16
14
20
24
19
17
48
18
10
2
49
23
21
6
3
11
39
29
15
32
42
45
8
7
41
5
9
43

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 0.36
11 -0.15
12 -0.15
13 0.18
14 0.28
2 -0.56
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.56
4 0.34
6 -0.14
7 0.28
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
6 6 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03637D7300000001

> <PUBCHEM_MMFF94_ENERGY>
30.3269

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18335977584901115786
12032990 46 18410855434769938182
12186901 62 16660355966258561479
12507560 14 18202004351914060727
13296909 8 16415201117955389400
13544592 145 18186800326964176635
13740256 8 18409732884726869150
14252887 29 17988648463178427838
15219456 202 18189328129623469341
17804303 29 18259987080635981479
17841504 4 18412546552067245689
17980427 23 13038607583719243401
1813 80 17845951653686887636
18186145 218 18041265656723912653
19026448 5 17845376721069933823
200 152 18334857178394887118
20361792 2 18201997712052954836
20645476 183 13406794467271076939
20671657 53 18412549812010609880
20711985 327 17917993871583607484
20871998 22 18059585624591533774
20871999 31 16805318873288083727
21041028 32 18273217490910256249
21061003 4 18413671296648666264
21119208 17 15864075364403851630
21296965 67 18412825759580584456
22713019 99 18113616811407666467
23175994 123 18411422786753640492
23402539 116 18272367517119280198
23403322 49 18188771643759534154
23559900 14 17749670804312133565
3286 77 18410577327105532037
6049 1 18187634847620836797
7364860 26 18268991062775900304
81228 2 18053674568598037616

> <PUBCHEM_SHAPE_MULTIPOLES>
279.13
8.87
1.86
1.01
3.93
1.55
-0.08
-6.23
-0.63
1.53
0.52
-0.52
0.11
0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
555.394

> <PUBCHEM_SHAPE_VOLUME>
165.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$