16741
  -OEChem-05052416403D

 20 20  0     0  0  0  0  0  0999 V2000
   -4.3898    1.0410    0.7223 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0209    0.1353   -0.3836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2878   -1.5773   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -0.6672   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126   -1.2134    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821    0.4751   -1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6453   -0.9579    0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343    1.3266   -0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975   -0.1063    1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419    1.0359    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274    0.5083    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4238   -1.5750   -1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240   -2.6108   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717   -1.9497   -0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4931   -1.2715    1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629    0.7130   -1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639   -1.8434    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250    2.2156   -1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3261   -0.3321    1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7611    1.6989    0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16741

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
5
13
12
14
2
4
17
8
11
15
18
6
7
9
3
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.27
10 -0.15
11 0.57
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.55
20 0.15
3 0.14
4 -0.14
5 0.25
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0000416500000001

> <PUBCHEM_MMFF94_ENERGY>
20.4756

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.228

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18272656735916705473
10465860 228 18199475363685629635
11086676 242 17967806116140251828
12138202 97 15912756331917603390
12251169 10 18040152920369488771
12897270 3 13110958755761856155
12932764 1 17385437722056918191
13764800 53 18201170926753987283
14252887 29 12685103570050012709
15775835 57 18410294743631866889
18186145 218 17987808401903088661
20233049 118 18131630075766103848
20281407 28 12613026171944107171
20361792 2 11169916112816981875
20711983 171 18272649099285303678
20767249 442 18131633374548679145
22485316 2 11169914991782843347
230 275 18272092647643781397
23402539 116 17060327522622894984
23402655 69 12175356794042945227
23557571 272 16988276603138224887
276578 36 18411141324614326482
94968 8 8862645907419348129

> <PUBCHEM_SHAPE_MULTIPOLES>
225.24
6.36
1.53
1.07
6.85
0.2
0.06
-3.3
2
-0.04
-0.13
-0.47
-0.05
-0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
448.981

> <PUBCHEM_SHAPE_VOLUME>
133.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$