5362828
  -OEChem-06042102463D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.3457    2.6191   -1.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583   -1.3215    1.6092 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004    0.2337   -0.1159 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0060    0.1177    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292    1.4666    0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707    1.4467    0.5701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3639    1.9109   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368   -1.0370    0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048    1.0400   -0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717   -1.9505   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3009   -0.1908   -1.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626   -1.1144   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7198    1.3806   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476   -2.2351   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2044    2.5824    1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -1.4598   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443   -3.4886    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042    0.3130   -1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2167   -0.0006    1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5767    2.3449    0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461    1.2871    1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4631    0.5883    1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720    1.8756   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6698    0.8454   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589   -2.8737   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2101   -1.5078   -1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413   -0.0119   -1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0303   -0.3177   -2.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6530   -1.1578   -0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729   -2.0446   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275   -1.0993   -1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713    1.6946   -1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    1.2081   -0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5994    2.2141    0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4668    2.8753    2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317    3.4711    0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1185    2.2787    1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878   -1.7647   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4928   -3.6476    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657   -3.4417    1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157   -4.3636    0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5362828

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.2
11 0.14
14 -0.28
16 -0.29
17 0.14
2 -0.57
3 0.06
38 0.15
5 0.06
6 0.06
7 0.45
8 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
3 4 12 13 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
24

> <PUBCHEM_CONFORMER_ID>
0051D48C00000001

> <PUBCHEM_MMFF94_ENERGY>
29.4086

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17477508412206068593
104564 63 18271535293811213619
10493431 412 18270690770361253929
11132069 177 18341322315097610336
12491281 212 18412272718132396384
13027679 85 18125438872082592413
13140716 1 18124025999281983594
1420 336 18338232773016807566
14251745 187 18201430394080779082
14817 1 13714674885489706569
15001771 113 18122909995196295765
15279307 12 17841149952932178401
15309172 13 18194690258684844881
15775835 57 18262797358973017277
16945 1 18200591535396692256
19591789 44 18123761850256293451
19930374 2 15739903874014914002
20510252 161 18339077193784159355
20905425 154 17473263657050842735
21041028 32 17906748251269886187
21160774 45 18335132103040108453
21501502 16 18413110559188919452
21524375 3 18126280848649244127
22802520 49 18272937137104288238
2334 1 17762892569027626890
23402539 116 18270949228360032710
23419403 2 16253545562963826445
23557571 272 18269002062498252110
23558518 356 18336275638631210056
23559900 14 18341608231829991320
238 59 17397798217112706773
2748010 2 17908125930390501207
31174 14 17113277546370301177
353137 74 18336537278947573340
430814 3 17627233351519612961
81228 2 18410852204838350842
8809292 202 18412824685733278534

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
4.83
3.6
1.16
4.1
0.86
-0.14
-0.53
0.83
-2.31
-0.7
-0.43
-0.16
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
668.931

> <PUBCHEM_SHAPE_VOLUME>
200.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
