405724
  -OEChem-04232419353D

 36 38  0     1  0  0  0  0  0999 V2000
   -1.9471    3.9016    1.3373 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6325   -3.4328   -0.1670 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477    3.1412   -1.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1976   -0.0274   -2.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903    1.1449   -0.2903 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665    0.7622    0.0934 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6295   -1.3860    1.0379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878    1.0947    0.6575 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0455    2.5242    0.2081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8377    2.4016   -0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876   -0.0528    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343   -1.3638    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0678    0.1943    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    0.1719   -0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1420   -2.4058    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9757   -0.8476    0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392   -0.2277   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5127   -2.1477    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5198   -1.2749   -0.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176    0.4351    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788   -1.6593   -0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6765    0.0508    1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3571   -0.9965    0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159    1.0890    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9731    2.6301   -0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935    0.8941    1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1706   -1.5863    0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4545    1.1947    0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670   -3.4142   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0411   -0.6324    0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847   -1.8073   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336    1.2728    1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2986   -2.4778   -1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1195    0.5786    2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1243   -2.1441    0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0499   -0.9045    1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  2  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  0  0  0  0
  7 23  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
405724

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.29
10 0.58
11 -0.11
12 -0.15
13 -0.15
14 0.54
15 -0.15
16 -0.15
17 0.09
18 0.18
19 -0.15
2 -0.18
20 -0.15
21 -0.15
22 -0.15
23 0.1
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.4
36 0.4
4 -0.57
5 -0.28
6 -0.43
7 -0.9
8 0.33
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 6 donor
1 7 cation
1 7 donor
4 5 8 9 10 rings
6 11 12 13 15 16 18 rings
6 17 19 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000630DC00000001

> <PUBCHEM_MMFF94_ENERGY>
75.1747

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18059559310128894738
10319926 262 18127403459349954322
11265709 11 18335707173628420681
11370993 144 17416979326249787138
11552529 35 18339641123185186248
12166972 35 17749670804571116279
12363563 72 18337685220848371939
12553582 1 18193865784288960575
12633257 1 18059869345445938808
13004483 165 18411980303763245565
13083527 12 18339361997202463988
13540713 5 18189919610908072989
13583140 156 18198043808521269820
13944108 23 8499615759457229767
13955234 65 17477493466299990921
14178342 30 18267875981854636148
14341114 328 14189582961498754887
15099037 37 18343584010157243012
15183329 4 14273728538842825719
15188451 53 18334848412229544538
15352361 1 18410857706728854179
17349148 13 17385727971957665858
17539 30 18188202114053450469
1813 80 18113897212309944973
200 152 17022624156636487860
20600515 1 18342471317786915373
20621476 91 18337378418639317330
21033648 29 17201900567433820712
21065199 12 18130504133457876130
22122407 14 15554446267293038241
23402539 116 18409163307760008583
23557571 272 18341332206074938208
23559900 14 18412820278970518208
25147074 1 18115047241665310332
255183 313 18124330315723813641
3004659 81 18113621230522715239
3027735 51 17095792214421486451
312425 54 17917441877886452707
397830 11 18340187615725996994
463206 1 18263928920111785371
5104073 3 18201723980622678689
559249 180 18334292072531666947
56616090 89 18408882966359446913
5924683 9 18337389336066271408
59682541 52 15213284361729669043
59755656 520 17979354158018432933
602551 16 18336831892772795250
7471813 234 17748834020582801196
77188 2 18268710683438259209
7970288 3 18334574689279160323

> <PUBCHEM_SHAPE_MULTIPOLES>
450.39
13.07
3.86
1.2
9.78
2.49
-0.27
-13.49
3.58
-5.53
0.17
0.91
0.49
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
954.674

> <PUBCHEM_SHAPE_VOLUME>
253.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$