59118944
  -OEChem-04252416393D

 23 23  0     1  0  0  0  0  0999 V2000
    0.9144   -1.5885    0.7678 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4358   -0.2584   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972   -0.0911    0.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409    1.8092    0.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5855    0.6229    0.1291 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1078    0.6100   -0.5000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0692   -0.2511   -0.3277 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3054   -0.2218   -0.3659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8215   -1.1060    0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240    0.6005   -0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033   -0.7539   -1.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3669    0.6283    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1898   -0.9085   -1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9543   -0.5399    1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4634   -1.9910    0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807    1.0798   -1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812    1.2052   -1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443    1.2757    0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -1.3349   -2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6843   -1.3980   -1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950    0.0693   -2.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2065    0.4494    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6317    0.5832    1.0997 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
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  2  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59118944

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
9
43
26
15
3
29
25
11
6
19
42
4
23
20
21
24
12
13
2
33
10
28
32
35
31
30
17
39
37
16
38
8
7
34
40
5
27
18
22
36
41

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.46
10 0.28
12 0.66
16 0.36
2 -0.28
22 0.5
23 0.4
3 -0.65
4 -0.57
5 -0.4
6 -0.9
7 0.27
8 0.56
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 6 cation
1 6 donor
3 3 4 12 anion
5 1 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0386156000000001

> <PUBCHEM_MMFF94_ENERGY>
14.1828

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.502

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 16732980916538021102
12423570 1 10442230820568142006
12932764 1 18335702698493914695
14325111 11 18334293197358872099
14344429 50 18334858307749473556
15775835 57 18260546731669475651
16945 1 17917164865485691886
170605 34 18272368697908070021
18186145 218 18341901749319986997
20645477 70 17203052868309537567
20671657 53 16914840045383202990
20820808 20 16271919463020489994
21028194 46 18040151807856960067
21040471 1 17895202120489011058
230 275 18259988166951432109
23235685 24 17675923205146977086
23402539 116 18272076210645710165
276578 36 17967255277809781323
3248919 1 17489585637067690055
5084963 1 17241045409721650950
528886 8 17346874572252692134
53812653 166 18261110776876454802
7364860 26 18265329508482436435

> <PUBCHEM_SHAPE_MULTIPOLES>
222.35
5.63
1.38
1.07
5.88
0.16
-0.41
-1.6
0.49
-0.53
0.41
-0.69
0.16
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
428.818

> <PUBCHEM_SHAPE_VOLUME>
137.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$