611783
  -OEChem-04252411493D

 22 24  0     0  0  0  0  0  0999 V2000
   -4.0487    2.0132   -0.0010 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041   -2.2272   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395   -1.9669   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886    0.1110    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155    0.3830    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968   -1.2348    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970   -0.7127    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996    1.1056    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4817    1.6832    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2536   -1.5481    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1726   -0.4963   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546    0.7752   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620    1.8832    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324   -0.5570    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    0.7886   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327    2.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542    2.5705    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5684   -2.5903    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540   -1.3453   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2672    2.8905    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2805   -0.8437    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7868    0.9294   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
611783

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 -0.15
12 0.18
13 -0.15
14 -0.15
15 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.31
20 0.15
21 0.15
22 0.15
3 -0.31
6 0.31
7 0.31
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 2 3 4 5 6 7 rings
6 4 6 8 10 12 14 rings
6 5 7 9 11 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
000955C700000001

> <PUBCHEM_MMFF94_ENERGY>
48.2924

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.28

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16176790031288224970
10465860 228 18268999678490780729
10608611 8 18411417349240894537
10967382 1 18266741285722882885
10980938 120 18337110072813069312
11132069 177 18411412916982123872
11471102 20 18338794498999625117
11543360 7 15625931079865327513
12491281 212 18335708272791843592
13140716 1 18409444769593231400
13380535 21 18410019818585517719
13380535 76 18410290332637182738
13897977 150 18410008806437187349
14144814 61 18409729594734155416
14325111 11 18410574015237542080
14897335 6 18411696556864912261
15196674 1 18410573989631125700
15219456 202 18409452466454148355
15442244 35 18267020561860753082
15536298 74 18343302557056126430
15775835 57 18335706030824267581
16945 1 18338797797465871555
18186145 218 18201450172215441976
193761 8 14952091620802401479
200 152 18131342051396419391
20510252 161 18198910399218616433
21267235 1 18410582811351786726
21501502 16 18409725175102063875
21524375 3 18408881854047157231
2334 1 18338797930520063520
23402539 116 18271515468511506188
23402655 69 18343579625169837157
23463225 33 18335135397559241752
23559900 14 18273496767701909424
25 1 18337389348755994413
2748010 2 18410578417578825750
335352 9 18266458702834312982
5104073 3 18410011039524698584
528886 8 18410568491999062496
53812653 166 18412542098286133208
69090 78 18342454893541448207
7364860 26 18269557135149485814
7832392 63 18411698764072017956
9709674 26 18412549837611888071

> <PUBCHEM_SHAPE_MULTIPOLES>
300.6
6.39
2.32
0.61
1.09
0.18
0
-3.01
0
0.4
0
0.02
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
668.487

> <PUBCHEM_SHAPE_VOLUME>
161.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$