54680873
  -OEChem-05102423003D

 32 34  0     0  0  0  0  0  0999 V2000
    5.5303    1.7804    0.4517 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5971    1.8170   -1.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201   -2.4280   -0.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453   -1.9309    0.2640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4177   -0.2889   -0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7740   -0.0305   -1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9063    0.2237   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203    0.5676   -0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0326   -1.0439    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796   -1.6346   -0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127    0.2617   -0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052    1.0932   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220   -1.4464    0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9467   -0.5443   -0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439    1.3393    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950    0.6951    0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3051   -0.5743    0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9122   -0.2724    0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6091    1.6111    1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7432    0.8053    1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676   -0.8973   -2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651    0.7993   -2.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679   -2.8392    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9424    2.0902   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3106   -2.4324    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0926   -1.3874   -1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7740    1.9863    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2246   -0.8945    1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922    2.0049   -1.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7953   -0.8998    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4791    2.4518    2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4951    1.0173    2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 29  1  0  0  0  0
  3 10  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54680873

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 0.62
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.18
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 -0.15
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.57
30 0.15
31 0.15
32 0.15
4 -0.55
5 -0.12
6 0.28
7 0.03
8 0.05
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
03425D2900000002

> <PUBCHEM_MMFF94_ENERGY>
52.3815

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.472

> <PUBCHEM_SHAPE_FINGERPRINT>
10493431 412 18336545014426266520
10498660 4 15697434413301462969
11046707 91 12612753514598617177
11796584 16 14273454769232532449
12236239 1 18272082803789748767
12251169 10 18260829319042696543
12363563 72 15792026553763759741
12390115 104 18119817065373194924
12596602 18 18411138047675573561
12644460 14 17386020502153959364
12730499 353 13758358865114386293
12892183 10 18188213108884514425
13140716 1 17971755725242633260
13288520 33 12901538036105267408
13544653 18 17022623039765597501
13583140 156 16081909521514038780
13965767 371 17552105917070705385
14252887 29 17821728304240543514
14341114 176 18408328769791727755
14341114 328 18131073718872084449
14739800 52 17774140414873283480
14787075 74 18273491295354308011
14790565 3 17970356030140706084
14848178 5 13334732431804682256
14955137 171 17822304508774699284
15163728 17 16702038455850761729
15209294 21 18272369771787070069
15210252 30 13973965372358691211
15238133 3 17632289056766827944
15309172 13 18334009467450802959
15475509 84 17103426398463003915
1798214 20 7853565803586387481
1813 80 16805325470426389838
18785283 64 16951701374747607124
19862831 5 10447925066359646309
200 152 18337096931041390519
20261772 1 18260547831313069542
20626108 58 12036025632588477169
20739085 24 18187936023554102620
21065198 48 18342174440830023705
21637258 2 13767921359989161449
21756936 100 18060133275829319740
221357 26 10879991329386428803
22854114 59 18260265243918535383
231179 274 15051728672884448046
23184049 59 18261111854965961070
23402655 69 10303814302110843258
23557571 272 15984824886954826117
23559900 14 17131562652346700036
25 1 12751236987116470685
25147074 1 17898858112826207702
2748010 2 17542199291497424070
2838139 119 16199861774340554512
2871803 45 10807941461593570354
3004659 81 9583523096630663304
3472631 163 17418095395383126169
38570 142 17898597473269262676
5104073 3 18335419045404452027
559249 180 11242237559628310185
633830 44 17988082184028961103
76465 3 11169909489924442962
960060 61 10015577324773603082

> <PUBCHEM_SHAPE_MULTIPOLES>
396.74
10.59
1.99
1.28
1.11
0.37
0.11
-4.24
-4.55
0.61
-0.22
-0.63
-0.29
-1.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
865.415

> <PUBCHEM_SHAPE_VOLUME>
215.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$