50101
  -OEChem-10171906503D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.3505    2.7975   -0.1190 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255   -2.5179    0.1083 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -0.3954   -2.6835 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7925   -0.1631    2.7079 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1065    0.3554   -0.0142 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934    0.0737   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491   -0.0411    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359    1.3128   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519   -1.0980    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5440   -0.0449    1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444   -0.1497   -1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7451   -1.0312    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292    1.3798   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9347   -0.2624   -1.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343   -0.1573    1.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3838    0.2077   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296   -0.2660    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558   -2.0665    0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036    0.0396    2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043   -0.1469   -2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1271    2.3465   -0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140   -0.3536    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50101

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 -0.15
12 0.18
13 -0.15
14 0.18
15 0.18
16 0.18
17 -0.15
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
3 -0.18
4 -0.18
5 -0.18
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 6 8 9 12 13 16 rings
6 7 10 11 14 15 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>
0000C3B500000001

> <PUBCHEM_MMFF94_ENERGY>
44.898

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17822001008947004371
10465860 71 18337969955399221157
11132069 177 18342451543709407545
11471102 20 16056879126623172082
12236239 1 17603305933820324612
12553582 1 18335708264771711995
12788726 201 18114189579519293089
13009979 54 17677605372491666720
13083527 12 17480271888659012799
13140716 1 18338234998638068337
13296908 3 18060422429875337343
13538477 17 18113617876142336975
13544592 145 17703518705157911487
13583140 156 17910353318316919504
13760787 19 17240775007471452691
13760787 5 16805599283176376899
14115302 16 17748824116029234131
14289901 80 16056873645944332539
14386348 63 17989491813759859934
15219456 202 17418088827997782986
15342168 16 16342554323509192104
15375358 24 18060408119371094825
15375462 189 17821729450838653657
16752209 62 18262237703586663573
16945 1 18410011009982256909
18175812 5 17703789232130940277
18186145 218 17774726342231707409
19049666 15 17558834992271418920
19784866 34 16227194667529664500
19862831 5 17749681739415030750
200 152 16515676723921347193
20279233 1 17847059982328653503
204376 136 16055731322573024482
20600515 1 18340759399467387609
20645476 183 17458641050508905623
20715346 28 17703789236352080334
20871999 31 18336280032092681743
21065201 7 18342177743433365175
21486144 27 16702010998456952846
21639500 275 15792022215762187102
22112679 90 17895476929850597292
2255824 54 16298387933901571698
22943178 12 17704072888882582310
23048698 100 16805612442644695252
23175994 123 16271102405853914444
232386 152 18260537952793219995
23366157 5 17752764912080815597
23402539 116 18411693300894723175
23557571 272 18201438039075541440
23559900 14 18343025463014675302
23598291 2 17385442107276634126
2838139 119 15265955238830555779
31174 14 16630527302444615308
474 4 14691702468488819010
57096353 35 17531819059395304670
5902787 121 18335978782996596409
6049 1 17704080568558375192
621550 5 17416715512584916124
7364860 26 17982736573512552073
7615 1 17530678788701800356
77492 1 17603587408902536806
81228 2 18270410373431734617
90316 7 18261661572120498865
9981440 41 17251211757169975572

> <PUBCHEM_SHAPE_MULTIPOLES>
359.2
8.64
1.88
1.87
2.94
0.53
-0.05
-2.17
-0.1
2.23
0.05
-4.19
-0.32
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
732.8

> <PUBCHEM_SHAPE_VOLUME>
202

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$