54729567
  -OEChem-04182410363D

 43 44  0     1  0  0  0  0  0999 V2000
    0.3345    4.0232    1.5727 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2559    2.1145   -0.4889 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953   -2.8419    1.8463 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0884   -0.7661   -1.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4510    1.6725   -0.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7764   -0.5054   -1.7259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084    0.1057    0.2916 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2692   -0.2319   -0.5782 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790   -0.5394    0.3733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4883    0.3944   -0.2289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0963    1.8709   -0.0142 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2319   -2.0258    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9465   -0.1733   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987   -2.9480    0.4552 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6311   -2.5884   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596   -1.1036   -0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430    2.3242    1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    2.8035   -0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2958    1.2629   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527   -0.3251   -0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1325   -0.5407    0.2856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2157   -1.9824    0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030   -0.3993    1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946    0.2084   -1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308   -2.3000    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583   -2.1753   -0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140   -3.9888    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215   -3.0031   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5228   -3.0423    0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563    0.1954    1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5613    1.7667    2.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436    2.2310    1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773    3.8151   -0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030    2.8661   -0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547    2.4316   -1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210   -3.4595    2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545    0.1376    1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1363    0.1884   -1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3676   -2.2205    1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1355   -2.1565    1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1911   -2.6903   -0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2510    0.7567   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1385   -0.3800   -0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  1  0  0  0  0
  3 36  1  0  0  0  0
  4 16  1  0  0  0  0
  4 38  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 30  1  0  0  0  0
  8 21  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54729567

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
8
30
18
31
32
19
14
27
15
26
28
20
11
23
6
35
17
7
12
16
10
29
3
13
25
4
34
2
24
21
5
33
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.29
10 0.3
11 0.28
13 -0.12
14 0.28
15 0.14
16 -0.06
17 0.29
19 0.71
2 -0.43
20 0.57
21 0.33
3 -0.68
30 0.37
36 0.4
38 0.45
4 -0.53
42 0.36
43 0.36
5 -0.57
6 -0.57
7 -0.73
8 -0.99
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
10

> <PUBCHEM_CONFORMER_ID>
03431B5F00000001

> <PUBCHEM_MMFF94_ENERGY>
48.4849

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.768

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18199190572851709125
10967382 1 18337394941004003782
11578080 2 17701794658236225961
12035758 1 17979350082088876656
12293681 160 18196954338316697844
12506688 2 18410856547081974283
12553582 1 18270669888309219639
12788726 201 17980475668568165889
13134695 92 18201997763709055133
13140716 1 17907287003055711016
13533116 47 18340769360340396667
13583140 156 18270119162481101311
14787075 74 18337394971110960014
14790565 3 18193006038868592965
15906896 17 17338145304716774733
16945 1 18260545598040657038
17980427 26 17771889799959530773
19591789 44 18119814869901127555
20645477 70 18411978066359981079
21041028 32 18271534108701069769
21421861 104 18115022987783984177
21452121 199 18266158557455496506
22112679 90 17916882222220095137
221490 88 18190754209311454691
2255824 54 18127966623502834605
2334 1 18121507022907480390
23419403 2 15808529067597014384
23557571 272 17981023242433594978
23558518 356 18193857963296257640
238 59 17903322095807583007
25147074 1 17901962841948518974
2748010 2 17762351601392170308
283562 15 18338527348229482992
2871803 45 18408326557799258790
3091708 16 8707950178836463505
3323516 105 18261680367218937939
352729 6 17620748393326515005
6443956 14 18412548725484331565
70251023 43 18198916820094841038
81228 2 17547272420635569827

> <PUBCHEM_SHAPE_MULTIPOLES>
415.31
6.71
4.22
1.25
6.99
2.35
-0.27
-4.13
1.51
-1.84
-1.85
0.1
0.23
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
853.454

> <PUBCHEM_SHAPE_VOLUME>
238.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$