57328656
  -OEChem-04162404313D

 36 38  0     0  0  0  0  0  0999 V2000
    5.2635   -2.8025    0.5171 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9039    0.3903    0.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412   -2.1454   -0.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347   -0.5352   -0.1979 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910    1.7765    0.3068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7674    3.2891    0.7014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864    0.9740    0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863   -0.3030   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6697    1.2051    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3379    1.9742    0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052   -1.3300   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5655    0.1606    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0824   -1.1082   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514    0.5170    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644    0.2611   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702   -0.9996    0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    1.2735   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390   -1.2480    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9963    1.0252   -0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5021   -0.2355   -0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5815    0.7780   -1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3125   -2.9175    0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0748    2.1838    0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451   -2.3300   -0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128   -1.7979    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2639    2.2635   -0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6102    3.6368    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    3.9661    0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6683    1.8127   -0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5709   -0.4146   -0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1793    1.7229   -1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4934   -0.0015   -1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6397    0.9179   -0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030   -3.7000    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8186   -2.2912    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4320   -3.3910    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57328656

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.41
11 -0.15
12 0.08
13 0.08
14 0.62
16 -0.15
17 -0.15
18 0.18
19 -0.15
2 -0.36
20 -0.15
21 0.28
22 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.4
28 0.4
29 0.15
3 -0.36
30 0.15
4 -0.62
5 -0.62
6 -0.9
8 0.31
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 6 donor
3 4 5 14 cation
3 5 6 10 cation
6 15 16 17 18 19 20 rings
6 4 5 7 8 10 14 rings
6 7 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
036AC41000000001

> <PUBCHEM_MMFF94_ENERGY>
94.6492

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.772

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18335987553557295604
10616163 171 18341898454985443878
10906281 52 18129958780054356557
11045515 52 18114181934298424948
11796584 16 18333728009575009066
12107183 9 17761494686691665912
12236239 1 18186803569168469876
12553582 1 18199741608661238862
12760667 363 18270675364133773102
12788726 201 18338797801850679312
12916748 109 8934998196016126736
13140716 1 18343587356216497617
13167823 11 18409166610727230054
13533116 47 18338232670618198050
13540713 4 18122893494681069841
13862211 1 18271519823729377743
14790565 3 18124040035837292481
15042514 8 18340211791147248809
15099037 51 18412541003507348669
15196674 1 18410575119139063238
17492 89 18339364068104889070
17804303 29 18202284744532788529
17857418 61 18411132507558300634
18222031 100 17418091035664045476
200 152 18408604781617458400
20281475 54 18411136948258903712
21033648 29 14979958021453749202
21267235 1 18411709767889013030
221490 88 18193560197307776033
22950370 63 18410860992056764106
23402539 116 18131063831815073597
23557571 272 17845663542711696588
23559900 14 18340480153441378064
3004659 81 18260828181488383582
314194 84 18267868474078112571
335352 9 18413107260870554573
4073 2 17968100871314117234
4214541 1 18409449189061753222
4921388 177 16371014069565859187
5104073 3 18343022211365775538
5283173 99 18261667061252298621
559249 180 18119524345533358178
59755656 215 18339361838346690038
633830 44 16732704964715303197
67856867 119 18335980956915127944
70251023 43 17907568483113891819
7164475 11 18336547127904052492
7970288 3 18269270329945008670
9709674 26 18408895018686675282

> <PUBCHEM_SHAPE_MULTIPOLES>
427.94
12.82
2.85
0.77
3.76
0.68
0.03
5.66
1.51
-0.55
-0.71
-0.21
-0.05
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
933.65

> <PUBCHEM_SHAPE_VOLUME>
235.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$