55105
  -OEChem-10171907103D

 21 23  0     0  0  0  0  0  0999 V2000
   -0.9030    2.7019   -0.0076 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0158    2.7644    0.0076 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364    1.7528    0.0010 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4798   -1.3414    0.0019 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5824   -2.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677    0.0578   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2578    0.0826   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276   -1.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643   -1.2480   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905    1.0241   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463    1.0840   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446   -1.7429    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9962   -1.6587   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246    0.5951   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8432   -0.7649    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5945    0.7015   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9603   -0.6464   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672   -2.8043    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724   -2.7064   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889    1.4461    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -0.9145   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55105

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.18
11 0.18
12 -0.15
13 -0.15
14 0.18
15 0.18
16 -0.15
17 -0.15
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
3 -0.18
4 -0.18
5 -0.28
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 acceptor
5 5 6 7 8 9 rings
6 6 8 10 12 14 15 rings
6 7 9 11 13 16 17 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>
0000D74100000001

> <PUBCHEM_MMFF94_ENERGY>
52.8455

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410290324036581696
10967382 1 18266458891628218276
1100329 8 16825025136429368049
11132069 177 18411976927692201592
11471102 20 18410289250363394574
12032990 46 18410015459294257379
12403259 226 18409725145105975084
13140716 1 18410575089079632241
13221675 6 18410573955139564014
13583140 156 16878507813563037385
138480 1 14591803633480872080
13897977 150 18410852153330716365
14144814 61 18410855443233291762
14790565 3 15379390148181876803
15196674 1 18410575076236772068
15375462 6 18409450327354758638
15442244 35 18265894649264414730
15536298 74 18342739645593847940
16945 1 18338517417653060870
17802600 8 18409725183691862078
17804303 29 18410859832795285358
18186145 218 18201446856421386280
193761 8 17401769021646181415
19591789 44 18411138077940992419
200 152 18130780170958595359
20510252 161 18342458123335528705
20559304 39 18409448115858038272
21029758 11 18341044207707406593
21267235 1 18410583902241954846
21501502 16 18410576175590046866
221490 88 18336834176988554074
2334 1 18266741466053272676
23402539 116 18341603789752398894
23463225 33 18409449206373530092
23557571 272 18272942617202775350
23559900 14 18270113509956252842
238 59 16093437608721144173
2748010 2 18338797934820292660
335352 9 18266459797813551157
350125 39 18410296951197720585
474 4 17241897677821436468
5104073 3 18410854339252598226
537710 114 18337397165828705197
7364860 26 18269274724202057984
7832392 63 18339923688777511352
8809292 202 18334018250426704307
9709674 26 18411425011563050295

> <PUBCHEM_SHAPE_MULTIPOLES>
351.46
7.06
2.83
0.62
1.8
1.38
0
-0.86
0
0.1
0
0.02
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
757.286

> <PUBCHEM_SHAPE_VOLUME>
197.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$