17925
  -OEChem-05102418303D

 30 32  0     0  0  0  0  0  0999 V2000
   -0.9368   -4.4373    0.2883 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    1.4572   -2.1683 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875    3.4816   -0.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4769    1.2333   -0.5327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152    1.7479    1.1391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038   -0.4263    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311    0.5993    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -0.0875   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6568    0.3103    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870   -1.7786    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792    2.0828    1.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466   -1.1104   -0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355    2.3424    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426   -2.7842    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131   -2.4506   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2090    0.6633   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277   -0.3294    1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475    0.3734   -1.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662   -0.6193    0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3261   -0.2679   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   -2.0697    0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1819    1.3708   -1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804    3.0013    2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711    1.3153    2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7782   -0.8724   -1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079   -0.5998    2.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1830   -3.2224   -1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991    0.6404   -2.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731   -1.1164    1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3685   -0.4933   -0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  2  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17925

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
6
7
8
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.15
11 0.31
12 -0.15
13 0.57
14 0.18
15 -0.15
16 0.18
17 -0.15
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 0.15
22 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
4 -0.55
5 -0.7
6 0.09
7 0.28
8 0.12
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 donor
1 5 acceptor
6 6 8 10 12 14 15 rings
6 9 16 17 18 19 20 rings
7 4 5 6 7 8 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000460500000001

> <PUBCHEM_MMFF94_ENERGY>
78.4789

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.457

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17681512031779416244
11640471 11 18041571260447363476
12173636 292 18338228276149424500
12363563 72 17844245344262507967
12500047 106 18269270180163458704
12553582 1 18195529426575246819
12592029 89 18048326543882007025
12788726 201 18339648935477347071
13140716 1 18124594438283120299
133893 2 17186467649895194081
13583140 156 17274236381021764122
14115302 16 18262795297441482319
14790565 3 18411990156909502209
15852999 172 17986680264038749236
16752209 62 18411125927304373947
167882 2 17544754526075607493
16945 1 18410847785048023243
18785283 64 17186172963820951577
20510252 161 18343297076324357779
20645476 183 18262242122743741280
21452121 199 17833259097223783702
23184049 29 18196082468154530794
23419403 2 16171937761108128950
23557571 272 18128818719339489968
23559900 14 18059571318693748066
23598291 2 17967813821538219842
3084891 72 18412535531587573343
6992083 37 18113337470902828564
7364860 26 16899621009264032067
77492 1 18113336384471216424
81228 2 18201731681604431057
90525 40 18260834747865443282
9709674 26 18273218590964943110

> <PUBCHEM_SHAPE_MULTIPOLES>
399.5
5.7
3.96
1.41
5.27
1.43
0.31
1.42
0.99
-4.73
-0.53
0.75
-0.57
-0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
860.983

> <PUBCHEM_SHAPE_VOLUME>
219.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$