132317253
  -OEChem-08082410243D

 27 27  0     0  0  0  0  0  0999 V2000
    3.5104    0.7124   -0.6755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034    0.4435    0.7600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469   -0.4237   -0.8041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2534    0.4988    0.4978 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.7681   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199    1.7493    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581    0.8449   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1909    1.2980    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1424   -0.7698    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0095   -1.2229   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607    0.0385    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972   -1.6811    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483   -1.3466    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3423   -1.9097   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511    2.7911   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093    1.4743   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9202    2.4699    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390    2.0356    1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282   -0.1887    1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2885    2.3155    0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123   -2.2413   -0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9940   -2.5334    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1109   -1.1626    0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6856   -2.0505   -0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333   -1.8964    1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6183   -2.9208    0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9838   -1.3951   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317253

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
27
10
26
9
11
43
7
19
41
2
34
28
24
40
5
49
23
35
25
14
51
45
31
17
22
4
18
29
12
21
30
44
50
36
13
47
8
38
32
3
39
20
15
33
16
37
42
48
46

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 0.16
11 0.62
12 0.14
13 -0.14
14 -0.3
19 0.37
2 -0.73
20 0.15
21 0.15
25 0.15
26 0.15
27 0.15
3 -0.62
4 -0.62
5 0.14
6 0.3
7 0.17
8 0.16
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 14 hydrophobe
1 2 donor
1 3 acceptor
1 4 acceptor
6 3 4 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
10

> <PUBCHEM_CONFORMER_ID>
07E3004500000001

> <PUBCHEM_MMFF94_ENERGY>
24.7435

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.45

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18408602539702539214
11769659 78 18412260657621701017
12006461 19 18410292523101996507
14251710 61 18409168822239703275
14251731 5 18410857642272598850
14252887 29 18336260266357663000
15239191 94 18334856087119720746
15375462 189 18271805765519678760
17804303 29 18272655636157099173
18186145 218 14273748343068786276
19422 9 18408327665927207616
20281407 28 18409165506640962728
20281475 54 18409731759418894884
20291156 8 18336544924253247210
20645477 70 18116703209350452935
20871998 22 18409162250934523960
22445834 79 18341893055952771521
22485316 2 18409165502393442176
23463225 33 18411700980422712468
328317 168 9151170939591334083
4416823 128 18410572873087380282
465052 167 18341058527012885743
7364860 26 18124596650101970212
83771 10 18409729569048773560
94968 8 18261391191228429818

> <PUBCHEM_SHAPE_MULTIPOLES>
267.3
8.05
2.11
0.82
2.24
0.09
0.02
5.45
-0.69
0.32
-0.04
0.04
-0.06
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
539.454

> <PUBCHEM_SHAPE_VOLUME>
155.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
