6934071
  -OEChem-05102420523D

 25 26  0     1  0  0  0  0  0999 V2000
    2.8766   -1.4904   -2.3093 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3397   -0.1672   -0.6956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691    3.3345   -0.8249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770    1.0927    0.5933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4505    0.2160    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639    0.3542    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9588   -0.6119    1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392    0.2236   -0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8388    0.2959    1.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0559   -1.4321    1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1363   -0.5965   -1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446   -1.4243   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477   -0.3811    1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2617    2.3551   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227   -0.8173   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4036   -0.9512    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983    1.4375    1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5095   -0.6294    2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589    0.8384   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516    0.7436    2.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4513   -2.0772    1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5920   -0.5946   -2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4980   -2.0639   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111   -0.4643    2.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3444   -1.4817    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  6  2  0  0  0  0
  2 15  1  0  0  0  0
  3 14  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 13  2  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  2  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6934071

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
5
4
12
6
9
11
3
8
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.36
15 0.49
16 -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
25 0.15
3 -0.56
4 0.49
5 -0.14
6 0.17
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
6 2 6 9 13 15 16 rings
6 5 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0069CE3700000001

> <PUBCHEM_MMFF94_ENERGY>
40.0383

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11582403 64 15821197572206792408
12202030 40 17845375440679121246
12251169 10 15769779060887937251
12363563 72 18335693962066522659
12532896 13 17762323722216639557
12553582 1 18261969491252678851
12707595 3 18187649166851689563
12714826 92 17770242478264002982
13296908 3 18411129255856419139
13681431 1 18337675346455165141
14004458 79 18116425955836373949
14115302 16 17240751861776448683
15501101 241 17632295700585329586
15775835 57 8214151745806543731
16945 1 18116430345340065744
1813 80 18341066171589890229
18186145 218 11386361521826408098
20361792 2 18410575110680802539
20653085 51 13912608234039836695
20671657 53 18334291006862293353
20711985 344 18264487278364702873
22445834 79 16271927125073509623
23419403 2 13746444685337024660
23557571 272 18340200779062416540
23559900 14 17897138313800997400
25 1 11530751553554802282
2748010 2 17558823997408329372
276578 36 10375879596982876316
305870 269 10303545982444893293
3082319 5 15791729711035504211
576247 118 18265354896154773121
5845 1 9184805996622754945
5902787 121 18188204428739739619
6442390 28 17406002755678657401
7097593 13 15913338965437486698
7364860 26 18048034370047030553
7832392 63 14635691026513016471
81228 2 18266176132588746297
84936 31 17984701392011536105
88987 49 18045782278460243388

> <PUBCHEM_SHAPE_MULTIPOLES>
321.18
6.05
2.18
1.77
0.47
1.77
0.15
-4.28
-0.15
0.17
1.17
-0.8
-0.36
1.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
682.063

> <PUBCHEM_SHAPE_VOLUME>
177.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$