5312805
  -OEChem-06042102453D

 39 38  0     1  0  0  0  0  0999 V2000
   -3.2413    1.1918    1.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7546   -0.9097   -0.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7456    0.9985   -0.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543   -0.5103    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267    0.3177   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326    0.3100    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486   -0.4336    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671   -0.5638    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4814    0.4306   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942    0.1824    0.0721 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8029   -0.3191    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0699    0.4682   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4198   -0.7255    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3489   -0.3397   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6776   -0.0975   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390   -1.3271   -0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926   -0.9757    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.7414   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084    1.1697    0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836    0.7616   -0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121    1.1307    0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2951   -0.8181    1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2636   -1.3050   -0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8202   -0.9701    1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8364   -1.4151   -0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4350    0.8050   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4657    1.3085    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1915    0.6822   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8657   -0.6526    1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7829   -1.2288   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1278    1.3557    0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0021    0.8270   -1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2583   -1.6600   -0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6002   -0.9464    1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405   -1.2139   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2190    0.2725   -0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684   -0.6875    0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0560    1.7048    0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5736   -0.5089   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 38  1  0  0  0  0
  2 15  1  0  0  0  0
  2 39  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5312805

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
10 0.28
13 0.06
15 0.66
2 -0.65
3 -0.57
38 0.4
39 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 15 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0051112500000001

> <PUBCHEM_MMFF94_ENERGY>
4.8287

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18413388739725299383
11315181 36 18411142454206588849
12091667 2 17967816055015990467
13533116 47 15936677200140093944
14123256 10 18202002131389633918
1420 363 16845575326595886047
14251718 22 18411699885417048363
14251764 18 17676483939361361018
14251764 46 12823296797236119196
14729087 3 17313098644388996284
15716309 27 14117799119653374380
17834076 25 14851604384038248754
18006028 8 18060700593954599728
20281389 69 18114178645080930380
20621476 8 11674870092148325738
21150785 3 18343584053592024182
22224240 67 17313101978138088770
23035841 295 13254795737568386740
23402539 116 18342171189814165343
23521765 1 18342176674492644286
23559900 14 18129655425849310049
246663 6 15913328022435530911
33684 2 18334011691979962099
42788 4 18187364337510509423
54446538 1 18201722860121887256
57583515 80 17675926499291869665
59755656 520 17603862338360437346
8209 1 18334294275601450198

> <PUBCHEM_SHAPE_MULTIPOLES>
291.09
22.96
0.91
0.73
19.55
0.06
0.04
-0.8
-3.22
-0.66
0.03
-0.39
0.1
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
531.798

> <PUBCHEM_SHAPE_VOLUME>
185.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
