59033965
  -OEChem-04232412423D

 20 19  0     0  0  0  0  0  0999 V2000
   -1.0022   -0.3207   -0.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658    1.0236    0.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013    1.5722    0.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859    0.4841   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596   -0.2904    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.6330   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1686    0.3629   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616   -1.3053    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726   -0.4108   -0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3626   -0.4825    0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365    1.0752    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1493    1.1646   -1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859   -1.6786   -0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3440   -1.1181   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2836   -2.3283   -0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2317   -1.2428    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4275   -1.0345   -1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003   -1.1527    0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3569    0.1196    1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922    1.6090    0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2 20  1  0  0  0  0
  3  7  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59033965

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 -0.3
13 0.15
17 0.15
18 0.15
19 0.15
2 -0.53
20 0.45
3 -0.57
4 0.42
5 -0.06
6 -0.14
7 0.71
8 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 donor
1 3 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0384C96D00000001

> <PUBCHEM_MMFF94_ENERGY>
12.506

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18273496779769068983
11062470 55 12319736964463149743
12032990 46 18408888408061749422
12932764 1 17203315715569959997
14252887 29 18201727223428845086
14325111 11 18410291406563350277
177051 138 18408603634708436950
190213 19 18113616789811036263
20281407 28 17894351077267236803
20645477 70 18339916035383504943
20871998 22 18057893446142437710
21293036 1 12685096990386883999
22485316 2 18334009501979255259
449060 62 18271245040502014488

> <PUBCHEM_SHAPE_MULTIPOLES>
188.19
7.57
1.19
0.64
3.49
0.21
-0.01
-2.46
-0.76
-0.73
-0.04
0.2
-0.04
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
355.878

> <PUBCHEM_SHAPE_VOLUME>
116

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$