8924
  -OEChem-03112021113D

 44 43  0     0  0  0  0  0  0999 V2000
   -0.0008   -0.3628   -0.0179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7299    0.3090    0.0225 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7302    0.3085    0.0089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496   -0.4158   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496   -0.4151   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7233    0.4337   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232    0.4342    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1999    0.4631   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    0.4640   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9759   -0.4448    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760   -0.4445    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2816    0.3550   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2814    0.3549    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5297   -0.5196    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5303   -0.5198   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4413   -1.0779   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503   -1.0573    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325   -1.0779    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587   -1.0558   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291    1.1132    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7377    1.0551   -0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308    1.0554    0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7357    1.1137   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136    1.1131   -0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132    1.1048    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    1.1052    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    1.1140   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9553   -1.1449   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9616   -1.0511    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486   -1.1448    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687   -1.0507   -0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018   -0.9679   -0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3138    0.9235   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2782    1.0906    0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3065    0.9233    0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2843    1.0907   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5130   -1.0763    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5576   -1.2473   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207   -1.0763   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5517   -1.2477    0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7686    0.8098   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5543   -0.2896    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7621    0.8091    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5546   -0.2902   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 32  1  0  0  0  0
  2 14  1  0  0  0  0
  2 41  1  0  0  0  0
  2 42  1  0  0  0  0
  3 15  1  0  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8924

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
18
5
20
27
15
23
6
13
30
28
11
3
10
25
22
14
26
17
31
2
9
12
24
7
4
21
19
16
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.9
14 0.27
15 0.27
2 -0.99
3 -0.99
32 0.36
41 0.36
42 0.36
43 0.36
44 0.36
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 cation
1 1 donor
1 2 cation
1 2 donor
1 3 cation
1 3 donor
4 4 6 10 12 hydrophobe
4 5 7 11 13 hydrophobe

> <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>
000022DC00000001

> <PUBCHEM_MMFF94_ENERGY>
-12.0587

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18201442489389069553
12091667 2 18113337510232468293
14123256 10 17603866697624881779
14251764 18 18411982442366776179
14251764 46 18410575088958078691
17834076 25 18410292514469720782
18006028 8 18060419114229325617
20621476 8 18333447634246589087
21150785 3 15357696387758232171
22224240 67 14549015485644951220
23521765 1 18341894095129024870
246663 6 18409732858756286946
28498 318 18342739594075359110
33684 2 18410573980856490347
4325135 7 18409167709837600158
59567204 34 17603858950733762173
67123 10 18410575101842948102
8209 1 18410573985151451140

> <PUBCHEM_SHAPE_MULTIPOLES>
293.75
28.62
0.78
0.6
0.01
0.01
0
0.5
-0.24
0
0
0
0
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
522.665

> <PUBCHEM_SHAPE_VOLUME>
186.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$