71394423
  -OEChem-10111918523D

 32 34  0     0  0  0  0  0  0999 V2000
   -2.4884   -2.3079   -0.5859 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6394   -2.0333   -0.5171 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.9262    0.7971    0.2000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7487   -0.1551   -0.0348 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9889    0.2502    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976    0.1197    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337    0.3208    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2429    0.0525    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2924   -0.0807    1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921    0.5158   -1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1007   -0.1459    1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    0.4506   -1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376   -0.7840   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0191    1.5483    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9101   -0.8227    0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9690    0.8634   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6267   -0.6617   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4082    1.6708    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2121    0.5656    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -0.8869    0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    0.7993   -0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0295   -0.0758   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204   -0.2840    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    0.7689   -2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009   -0.3773    2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986    0.6355   -2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4101    2.4219    0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3864   -1.4949    1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947    1.5816   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8467    2.6352    0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8102   -1.5781    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159    1.4417   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 27  1  0  0  0  0
 15 20  1  0  0  0  0
 15 28  1  0  0  0  0
 16 21  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71394423

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 0.18
14 -0.15
15 -0.15
16 -0.15
17 0.18
18 -0.15
19 0.18
2 -0.18
20 -0.15
21 -0.15
22 0.18
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.18
30 0.15
31 0.15
32 0.15
4 -0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 5 6 9 10 11 12 rings
6 7 13 14 17 18 19 rings
6 8 15 16 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0441647700000001

> <PUBCHEM_MMFF94_ENERGY>
73.7911

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16845278455269377570
10299344 5 18334295366338741418
10411042 1 18126562565310259383
10595046 47 18407760348134438584
11045977 3 17632570591356265082
11315181 36 18412546522281939105
11524674 6 16773794813904906447
11796584 16 18273217521265099670
12091667 2 17676489436745588777
12107183 9 17615121084104362504
12166972 35 18113903787826364581
12236239 1 18113618989171914833
12516196 113 18186237334013739420
12788726 201 17489028136974107075
13167823 11 18407476669834386266
13288520 33 18342457062911168359
13533116 47 16153976973108579536
14251764 18 18113336423415890376
14251764 46 18410856551049867980
15183329 4 18408884027205481578
15419008 47 16917345918272032608
15788980 27 18411421712985306434
15849732 13 17822013103748801319
17834072 33 18334576853978716900
17844677 252 18131353041838370192
1813 80 17168434752945640262
18681886 176 18338510936536823104
18927931 339 18131631219007931391
19489759 90 17989488511183145329
200 152 17967811647815204676
21033648 29 15697707117337737874
21033650 10 18123499123302726204
21267235 1 18337674221964719099
21792961 116 16988286383205921808
220451 1 18408042896515421730
22224240 67 18186798098466779474
2297311 6 17988648501621948473
23035841 295 18335138695730284139
23081809 10 18187086165448194932
23175994 123 16343984723928450105
23402539 116 18342172280825542285
23522609 53 17970091996984135964
23536379 177 18410293592891653584
23557571 272 17632307730636420441
23559900 14 18130217254800566169
23569914 152 15509913726780833979
23569943 247 17097484290023957874
249057 3 18412545431043799812
29717793 49 18409173203987021094
300161 21 18408600362154159104
3004659 81 18340771443093651534
335352 9 18342452648165050581
34797466 226 17845945125305130892
3545911 37 18202002105451064025
397830 11 17130691963391294778
4073 2 17604157029436171610
4214541 1 18412825789524029673
4325135 7 18261110764460992734
4340502 62 17988925552967077814
5104073 3 18271811289121941809
5265222 85 18059012920931108390
542803 24 18186521003275334304
559249 180 18410291424155052991
59755656 215 17561369456525351646
59755656 520 16950284026675400059
6327066 14 17972310708623240213
67856867 119 18336830912808563308
7495541 125 18059573632636953728

> <PUBCHEM_SHAPE_MULTIPOLES>
460.23
18.26
1.57
1.05
11.22
0.6
-0.02
0.47
0.15
-2.57
0.16
0.57
0
-1.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
980.557

> <PUBCHEM_SHAPE_VOLUME>
249.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$