54004501
  -OEChem-05092401503D

 38 37  0     1  0  0  0  0  0999 V2000
    1.4913    1.4558    0.6546 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306    1.0064   -1.5580 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940   -0.7740   -0.1040 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8497    0.0021    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706   -0.7369    0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994   -0.0986   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002   -1.3573    1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751   -1.6588   -1.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4459   -1.3900    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615    0.7700   -0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8031    0.7754    1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574    0.6501   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -1.4577    0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974    2.8134    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806   -1.7629    0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676   -0.1920    1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343   -0.6690   -1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623    0.9102   -0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434   -2.3601    1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060   -0.7483    1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8494   -2.6822   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5530   -1.2706   -2.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936   -1.7057   -1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4396   -1.9968   -0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4849   -1.3143    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934   -1.9360    1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7814    0.8578   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8169    0.2590   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3835    1.7827   -1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299    0.1997    2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8167    1.0109    1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2661    1.7247    1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6666   -2.1696   -0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396   -1.8115    1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9001   -0.4875    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7975    3.3412    1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512    3.2967   -0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9443    2.8530    0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  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 13  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54004501

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
39
70
68
12
13
63
46
53
15
21
66
20
18
40
64
60
67
31
58
17
59
38
2
37
47
52
27
10
22
44
35
69
6
42
51
14
36
50
30
62
32
34
11
49
25
8
45
33
65
9
56
19
48
16
5
57
23
4
61
26
3
54
28
7
43
41
55
24
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
12 0.66
14 0.28
2 -0.57
3 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 2 acceptor
1 8 hydrophobe
4 4 9 10 11 hydrophobe
5 3 4 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
03380B1500000001

> <PUBCHEM_MMFF94_ENERGY>
33.7491

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.409

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18200021851024520274
124424 183 18042396941902676283
12932764 1 18114194020768275411
13134695 92 18265597828284990604
13296908 3 17676211282031727611
13922767 16 18262789675434572311
14344429 50 18411700989207825758
14993402 34 18272367551653202414
15775835 57 18337955700408066157
16945 1 18130796637451731975
17041 49 18338801096011187833
17357990 137 17917164826620106881
18186145 218 18272661185386779393
192875 21 18200579312125593521
20388701 513 17980475664172991256
20511035 2 18262800803869214854
20559304 39 18202007607493989947
20653091 64 18261116253165504978
20671657 1 18338238292313695940
20711985 327 18269271275047887730
21501502 16 18335145331724022195
21524375 3 17980484786562585268
230 275 18130503144945680096
23557571 272 15913039885906327065
305870 269 18265888253942092360
3248919 1 18130791123025064103
3286 77 18334852835824157303
7364860 26 18411698824517928346
74978 22 18411138013600716699
8030462 33 17346322557660624239
81228 2 17618511978027622672

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
6.04
2.21
1.28
4.1
1.29
0.17
-0.62
-0.56
-1.78
-0.22
-0.1
-0.02
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
521.136

> <PUBCHEM_SHAPE_VOLUME>
173.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$