12397
  -OEChem-09042100463D

 48 47  0     0  0  0  0  0  0999 V2000
    9.4636    0.3361    0.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311    0.3967   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -0.4292   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9356   -0.4073   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9254    0.4287   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907    0.4688   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161   -0.3973   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4615   -0.3832   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5146    0.4088    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7486    0.4460   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7734   -0.4604    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0548   -0.3527    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0700    0.3471    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3341    0.4777    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3253   -0.5146    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5915   -0.3652    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203    1.0196   -1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311    1.0884    0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003   -1.0769   -1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304   -1.0896    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338   -1.0521    0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645   -1.0708   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    1.0668    0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541    1.0983   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2048    1.1097   -1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1644    1.1295    0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2637   -1.0077   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1625   -1.1003    0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4292   -1.0418    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4918   -1.0333   -0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5514    1.1469   -0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5018    0.9718    1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7839    1.1009   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7020    1.1072    0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7659   -1.0466   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7509   -1.1785    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1258   -0.9852   -0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9980   -1.0358    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0765    0.9624    1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1070    1.0581   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4321    1.1224   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2532    1.1396    1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531   -1.1864    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3726   -1.1094   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5425   -0.9919    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7239   -1.0176   -0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4734    0.2779    0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2486   -0.2376    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 48  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12397

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
15 0.28
48 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 16 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0000306D00000001

> <PUBCHEM_MMFF94_ENERGY>
-1.2789

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12091667 2 18409729561218260421
14123256 10 18410573980856483843
14251764 18 18410572868470529811
14251764 46 17846780706538514310
21150785 3 11602821298023561941
22224240 67 17313103064036911923
232437 2 18334576845531330627
23521765 1 18341894090834051077
23581129 1 18409449189051203591
246663 6 16805324387772721277
33684 2 18410573985151451139
67123 10 18410575097547980805
8209 1 18410855460133436548

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
34.31
0.79
0.63
0.04
0
0
0.72
-3.35
-0.04
0
-0.1
0
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
573.558

> <PUBCHEM_SHAPE_VOLUME>
210.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$