3762
  -OEChem-04252402013D

 38 38  0     1  0  0  0  0  0999 V2000
   -1.0291    0.6132    2.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3650   -2.0850   -0.9414 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110    0.1895   -0.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0053    0.3099   -0.0667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5799    0.4809   -0.3778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7267   -0.0676    0.7938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2996    1.9634   -0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2986   -1.0819    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625   -0.0012    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641    2.5081   -1.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619   -1.9587   -0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7680   -1.2209    0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794   -1.0829   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4624    1.1385    0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480   -1.0225   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8312    1.1988    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740    0.1183   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -0.0595   -1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056   -1.1278    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570    2.0901   -1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513    2.5854    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2642    0.8992    0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774   -1.4586    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8604    3.5317   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556    1.9005   -2.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228    2.5356   -1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833   -2.9622   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3836   -1.5550   -1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8854   -2.0983   -1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0054   -0.6127    1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0112   -2.2613    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4278   -0.9058   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8103   -1.9689   -0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812    1.9917    1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540    0.4208    2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845    2.0940    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073   -2.7825   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1448    1.0512    0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 35  1  0  0  0  0
  2 15  1  0  0  0  0
  2 37  1  0  0  0  0
  3 17  1  0  0  0  0
  3 38  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  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
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3762

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 0.08
2 -0.53
22 0.36
3 -0.53
33 0.15
34 0.15
35 0.4
36 0.15
37 0.45
38 0.45
4 -0.9
5 0.27
6 0.42
8 0.27
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 2 donor
1 3 donor
1 4 cation
1 4 donor
3 8 11 12 hydrophobe
6 9 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00000EB200000004

> <PUBCHEM_MMFF94_ENERGY>
33.6667

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.677

> <PUBCHEM_SHAPE_FINGERPRINT>
11759241 127 18260830453272921660
12403259 415 18271795861710580240
12932764 1 18188210875348292954
13705890 14 18271804588883184562
15375462 189 17632013156061905643
16945 1 17917130784667133656
17357779 13 18189878955242722389
17834074 16 18343584044659425535
17844478 74 18410853278532799229
1813 80 18187652457160368717
18186145 218 18265336101625812144
18522851 268 18410569570120431980
187816 3 16950562216260299355
19141452 34 18271527598032055823
192875 21 16732987543767524420
19433438 38 18408882915304804614
200 152 17989490735818027258
20645477 70 17988075591264984119
20871999 31 18114450224405206775
21501502 16 17750502980174898536
21524375 3 16811787102615660293
21713013 43 18340211795357761854
22802520 49 18268136583211374796
23402539 116 17749101201538812020
23557571 272 18260545623731651501
23559900 14 18051120399161070338
2871803 45 18335414669075746519
3268164 11 17749102279485907077
58051976 100 18192715540249196767
6049 1 18411692158449467293
81228 2 17967816024883160753
83771 10 18272652385083134067

> <PUBCHEM_SHAPE_MULTIPOLES>
327.26
7.91
2.19
1.28
0.86
0.7
0.1
-3.12
-0.66
-1.22
-1.15
-0.49
0.35
1.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
662.336

> <PUBCHEM_SHAPE_VOLUME>
192.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$