69109992
  -OEChem-04262416273D

 24 25  0     0  0  0  0  0  0999 V2000
    3.8238   -1.6091   -0.0014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7259    1.6830    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653    0.3801    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2650   -0.6737    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660    0.1682   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221   -0.3708    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7869   -2.0894    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558    0.0656    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558    0.0664   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322    0.9578    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358   -0.1386    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356   -0.1379   -1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    1.9387    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8256   -0.2404   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547   -2.6097    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2989   -2.2088    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531   -2.6098   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2329    0.1427    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327    0.1441   -2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0814    1.2339   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6731   -0.2185    2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6728   -0.2172   -2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208    2.9902    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8999   -0.3996   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 10 20  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69109992

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 0.16
14 -0.15
18 0.15
19 0.15
2 -0.62
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 0.31
4 -0.14
6 0.18
7 0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 2 3 4 6 10 13 rings
6 5 8 9 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
041E88E800000001

> <PUBCHEM_MMFF94_ENERGY>
44.9188

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410857663657394218
11471102 20 18409444786720385253
11578080 2 17343183447410485457
12032990 46 18336550413226875618
12236239 1 17775568649858870473
12932764 1 17530960297953807955
13296908 3 17894912935987689587
13538477 17 17417807391960601735
13581323 91 14996281431414858217
14144814 61 18060139855513443409
14251717 144 18411978070095577375
15219456 202 18040151837969281837
15309172 13 18337112370610016611
15653759 3 17240202140216745505
15775835 57 18341895259091711565
16945 1 18410855460370852358
17844478 74 17967255303758978525
1813 80 18058184829909172966
18175812 5 17821449088163565887
18186145 218 18342741848780228180
19049666 15 17750223712885269653
19422 9 17918275372119099551
200 152 18272925021233277975
20201158 50 18186802443987440619
20279233 1 17749104521532668737
204376 136 18121778598053418472
20645477 70 18410002222067875487
20715346 28 17822010959943052201
20871998 22 18056487149427570438
21061003 4 18335989666158809721
21639500 275 18340197613128044556
21730867 7 18261111902163089428
22112679 90 17346598573391094881
2255824 54 18342460369935733636
23557571 272 16877946074415509597
23559900 14 16732697221516977106
23728640 28 15526013631002150411
2748010 2 18192440881585966914
474 4 17628903823236527552
57812782 119 17821723948737523387
581208 293 18411695525935611160
63268167 104 18342453781028776456
77492 1 17703792539350748961
81228 2 16969127152057058322
8272917 22 18271252608397712519

> <PUBCHEM_SHAPE_MULTIPOLES>
285
6.43
1.69
1.04
0.97
0
0
-1.18
0
-1.9
0
1.03
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
609.106

> <PUBCHEM_SHAPE_VOLUME>
158.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$