122234607
  -OEChem-10111915353D

 32 34  0     0  0  0  0  0  0999 V2000
    0.0008    4.4889   -0.9544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.1866    0.8687    1.1948 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1865    0.8683    1.1952 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8502   -3.6527   -0.6026 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8499   -3.6529   -0.6023 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    0.7590   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    0.7587   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    0.0767   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614    0.0515   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611    0.0513   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078    2.1234   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    2.1231   -0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    2.8054   -0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423   -1.3015   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5883    0.7225    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5422   -1.3014   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5882    0.7221    0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7962    0.0404    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962    0.0403    0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7503   -1.9835   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504   -1.9834   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8773   -1.3126    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774   -1.3125    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -0.9684    0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1311    2.6772   -0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1316    2.6768   -0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916   -1.8451   -0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5504    1.7681    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913   -1.8450   -0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502    1.7675    0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8195   -1.8446    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8196   -1.8445    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 24  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 14 20  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 28  1  0  0  0  0
 16 21  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 31  1  0  0  0  0
 23 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122234607

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
11 -0.15
12 -0.15
13 0.18
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.18
19 0.18
2 -0.18
20 0.18
21 0.18
22 -0.15
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
5 -0.18
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 10 16 17 19 21 23 rings
6 6 7 8 11 12 13 rings
6 9 14 15 18 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
074926EF00000001

> <PUBCHEM_MMFF94_ENERGY>
71.0059

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 18057025025468134439
10906281 52 18116165522505397544
11265709 11 18334016085821599060
11552529 35 17846489374570116127
11963148 33 18336256925654789634
12107183 9 17697047932983212866
12516196 113 18334576853941819769
12553582 1 18260820476011184163
12596602 18 17275106158458172058
12623949 98 17988090997745529662
12788726 201 18115024078753260448
13004483 165 18263921055666950273
13140716 1 18341334513089626073
13540713 4 18124022431061173476
13540713 5 18124043592365047365
13544653 18 18260550026041247460
13583140 156 17203040898050969443
13690498 29 18121794828919505518
138480 1 14806562456320353876
14341114 176 18273220772196061986
1454969 45 18265891544446132508
14787075 74 18114179791720991360
14790565 3 17688878952885320692
14848178 96 9511461108720268326
14863182 85 18408891754722429902
15042514 8 18120097186770601597
15250474 111 18197216064954634519
15352361 1 18409447007282047087
15475509 84 17916875612033974865
15537594 2 18114185211395096179
15664445 248 18267606743730642332
15885798 251 18335143063780842733
15927050 60 17329714731235293644
16110190 28 18413390955495888023
16126227 98 17911508012218323424
17492 89 18121221145800697243
17818456 19 18130239189873922985
17980427 23 17775567555159798493
1813 80 17676213450346627948
19141452 34 18413390930211432819
20739085 24 18264765648470773356
21267235 1 18335711511234042930
21673915 165 18413385458186182098
22122407 14 15985105240644399507
22950370 63 18408046220841032348
23366157 5 17826516853410526453
23402539 116 18335129912769973274
23559900 14 18196080261047892257
23622692 118 18125996303330255103
239999 70 18060426807396643046
24771293 8 18268706298450762184
3004659 81 17894919520584043726
314173 85 18335420157875022249
335352 9 18409168801661503453
3421961 26 18337954600812302097
4073 2 18411140276827520610
4409770 3 18043519513648202261
4461854 278 17913501413128978838
463206 1 18260552246460881099
5104073 3 18342173418390580523
53777708 50 18122915497629507677
5486654 36 18115875264431603123
56633871 153 18412270506509569251
5924683 9 17988357187281740959
621550 34 18341886382233067512
67856867 119 18196090169163293889
7097593 13 18269276923240949687
7164475 11 18188778241056115700
7399639 24 18341317939100935672

> <PUBCHEM_SHAPE_MULTIPOLES>
482.68
13.17
4.31
0.94
0
0.54
-0.1
-6.38
-5.2
0
2
0
0.26
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1018.493

> <PUBCHEM_SHAPE_VOLUME>
268.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$