5312440
  -OEChem-09042103223D

 51 50  0     0  0  0  0  0  0999 V2000
   -5.9955    0.4591    0.4434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6987   -1.5446   -0.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516   -2.1681    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5154   -2.4190   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8900   -3.2814   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733    1.7135   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4524   -1.3006    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    2.9305    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189    1.7473    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454   -3.0691    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    2.9958   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    0.5316   -0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157   -1.5369   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498    4.2356    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8841   -1.7769   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3055   -0.7629    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8038   -0.3887    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8761    4.2239   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2449   -0.5892    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476   -1.2179   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442   -2.0534    1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386   -3.3681    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053   -2.5315   -1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302   -3.3611   -1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471   -4.2419    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0666    0.8126    0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690    1.6840   -1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3712   -1.1977    1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1171   -0.3504   -0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170    3.8449   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499    2.9245    1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118    2.6550   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0215    1.8104    1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9583   -3.8942   -0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170   -3.0976    1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835    2.1017    0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    2.9398   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868    0.5069   -1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8692    0.6520    0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0007   -1.6424   -1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2625   -2.4816    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775    4.3165    1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0610    5.1316   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9264   -1.6797   -1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2691   -0.8623    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564   -0.3140    1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4574    0.5541   -0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875    4.1791   -1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040    5.1310   -0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271    3.3598   -0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9401    0.3553    0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 51  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 13  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 15  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 16  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 17  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 18  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  2  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5312440

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
11
12
55
43
2
7
26
35
22
18
17
8
29
27
21
14
41
30
3
31
39
37
44
54
46
25
51
48
49
20
5
34
57
40
23
10
19
4
16
56
28
13
53
50
38
47
32
36
24
45
52
9
6
33
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
10 0.14
12 0.14
15 -0.29
16 -0.29
17 0.06
19 0.66
2 -0.57
44 0.15
45 0.15
51 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
3 1 2 19 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00510FB800000001

> <PUBCHEM_MMFF94_ENERGY>
-0.4906

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.354

> <PUBCHEM_SHAPE_FINGERPRINT>
11273773 38 17974856373892748156
13075007 39 17823719631441404299
14681490 219 18409445882364476013
15003188 8 18125430059057647296
15483637 11 18121217584908798989
16760501 71 18338807805352023603
17093844 170 18340203111361462456
20621476 13 18193840563971986080
20621476 7 18411426081009289888
21298829 104 18343868835250753392
21344244 78 18044910438796709666
22113638 7 18196650928740916332
3014063 31 18410292476005127164
6443956 14 18336549412351744380
653340 110 18268705026792016840

> <PUBCHEM_SHAPE_MULTIPOLES>
379.27
11.66
6.06
0.69
12.98
5.82
0
-4.43
-0.2
-1.21
0.46
0.02
0.01
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
696.073

> <PUBCHEM_SHAPE_VOLUME>
239.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$