43616381
  -OEChem-06202408573D

 36 37  0     0  0  0  0  0  0999 V2000
    4.6520    0.9484    0.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4939    0.2664   -0.4658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3164    0.7407    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803   -0.6731    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7692    1.7664    0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5029   -0.7684   -0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9694    1.6345   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4898    0.8344    1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436    0.2448    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8454    0.0581   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6180    1.0504   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0319   -1.1071    0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3525   -1.3276   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7810    0.5041   -0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1947   -1.6535    0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0693   -0.8479   -0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3793   -1.6706    0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6643    0.9693   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533   -1.4097   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745   -0.9537    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0968    1.6160    1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3662    2.7836    0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155   -1.7746   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116   -0.6141   -1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6818    1.8765   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7437    2.3492   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905    1.8848    1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2544    0.3501    2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4036    2.1046   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3657   -1.7450    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9354   -2.0431   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4618    1.1311   -1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4204   -2.7057    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9749   -1.2733   -1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7813   -2.6775    0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404   -0.9845    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  2  0  0  0  0
 12 30  1  0  0  0  0
 13 17  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43616381

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
41
14
11
37
59
27
38
62
57
43
3
58
54
34
55
47
22
7
42
25
24
60
8
65
44
63
33
32
50
9
4
64
13
18
10
61
53
56
2
36
5
51
30
16
35
26
29
31
15
48
21
52
66
46
19
23
49
6
12
17
40
45
20
28
39

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.62
11 -0.15
12 -0.15
13 -0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.3
2 -0.66
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
6 0.3
7 0.3
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 17 hydrophobe
6 2 3 4 5 6 7 rings
6 9 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0299887D00000001

> <PUBCHEM_MMFF94_ENERGY>
39.369

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 8286197262433403826
10447042 23 18342734126745424270
10803635 8 18260542299869998191
11401426 45 18335420174980895553
11796584 16 17749105599664776346
11806522 49 18272373083038147712
12403259 226 18410851105385407689
124424 183 18187088346938036505
12555020 224 18335133198773895767
13167823 11 18407759239779902522
13690532 89 18411702080002853384
13862211 1 18341611495245864374
13897977 58 9295283950403581411
14251752 14 18262232227999057909
14252887 29 16128668435275968948
14573314 32 17240480278083073070
14848160 23 18341888584949942706
15196674 1 18411139142723337344
15239154 128 9151172043408595434
15788980 27 18040439884214196467
17349148 13 18273221893251091274
17834072 14 18412548695218619742
17834072 8 17531246136485513194
17857418 61 18188205404087887866
17862501 102 18273216382866027378
18186145 218 13840558396707635868
18222031 100 18273220772823770436
19433438 38 18335138687704696199
19489759 90 18113334193652688977
200 152 18060137652596088713
20621476 91 16342836833230220183
20645477 70 18409731742629396510
20671657 53 18343026613971296209
21065201 7 17895185645353049641
21501925 9 18272092699310125896
22079108 93 13182730451186015958
221490 88 18193000541520372259
22485316 2 18408042918190620704
22646028 1 18273217495072691851
23402539 116 18410290277018833909
23403322 49 18412265051758249779
23557571 272 14620532115456296488
23559900 14 18409162246650093433
26918003 58 18343581815412889987
293599 30 8070018974477488646
3004659 81 18114181913477040074
3286 77 18412825810761827332
32948 21 17821726117775350293
351380 180 18335137613614693013
4214541 1 18409167684468930693
449060 50 9871755689048621385
4921388 177 16733274551078980187
5104073 3 18343869921887795297
5283173 99 18262231102085111021
559249 180 18337105662314400371
633830 44 16226050032458634805
7495541 125 17417804067640142594
76465 3 18411417314912505930
960060 61 17458070348350329838
9709674 26 18190462860325808195
9971528 1 17603868910102901356

> <PUBCHEM_SHAPE_MULTIPOLES>
339
12
1.78
0.88
2.66
0.02
-0.04
4.83
1.1
0.56
-0.12
-0.3
-0.02
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
700.362

> <PUBCHEM_SHAPE_VOLUME>
192

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
