5281445
  -OEChem-06032503043D

 54 55  0     1  0  0  0  0  0999 V2000
    0.3296    3.3371    0.6894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6274   -0.5834   -0.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391   -1.0837    4.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506    4.2165   -0.8041 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617   -1.5595   -2.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2709    0.1444   -2.1502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839    1.3166   -0.3677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1466    2.0062    0.9831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2602   -0.2076   -0.2670 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5435   -0.8426    0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8012    1.3688    2.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0239   -0.1217    1.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7407   -2.3279    0.6669 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0060    1.9556   -1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -2.6447   -0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544    3.3023   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8199   -0.6841    3.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149   -3.0274    0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8476   -1.9574   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661    1.4929   -1.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5125   -0.1017   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5116   -2.2336   -2.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8431    0.0912   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1242    1.4041    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6776   -0.9637   -0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4185   -2.2968   -0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344    1.7451   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1542    2.0873    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403   -0.6101   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818    1.8630    1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031    1.5922    3.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260   -2.7488    1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482   -3.7307   -0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8784   -2.4231   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086    0.0699    3.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385   -1.5357    2.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415   -2.6796    1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638   -4.1038    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682   -2.9333   -0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707   -0.8755   -0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031   -2.3073    0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031    2.0896   -2.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7481    0.5086   -2.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6883   -3.3053   -2.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927   -1.8674   -2.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -1.4273    4.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1608   -1.7514   -2.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1616    1.4663    0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722    1.5354    1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9511    2.2306   -0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6507   -0.8632    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1959   -2.5080   -1.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4523   -2.3748   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4609   -3.0768   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 17  1  0  0  0  0
  3 46  1  0  0  0  0
  4 16  2  0  0  0  0
  5 22  1  0  0  0  0
  5 47  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  2  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281445

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
30
16
33
11
5
34
21
9
23
28
31
12
14
1
18
19
15
10
2
26
29
32
8
20
6
17
22
25
24
35
27
13
7
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.43
10 -0.28
11 0.14
12 -0.28
13 0.14
14 -0.12
16 0.71
17 0.42
2 -0.43
20 -0.3
21 0.71
22 0.28
23 -0.12
24 0.14
25 -0.29
26 0.14
3 -0.68
4 -0.57
42 0.15
43 0.15
46 0.4
47 0.4
5 -0.68
51 0.15
6 -0.57
7 0.14
8 0.28
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 18 hydrophobe
1 24 hydrophobe
1 26 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
5 1 7 8 14 16 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
005096A500000004

> <PUBCHEM_MMFF94_ENERGY>
58.0332

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.007

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 17272820240231305466
10871710 139 17833019073271878996
11578080 2 17701525221878759424
12035759 4 17974019344584595788
12553582 1 18192423083547421471
12714826 92 17484796018061454638
12788726 201 17975990764759393950
13149001 5 18042704938392266422
133893 2 17895457220461823717
14178342 30 18195500672554924099
14251757 17 18264225757942998254
14713325 29 17394473706256050742
14955137 171 18265032786471474064
16945 1 18193860329248211756
17492 54 17895209778568889190
1813 80 18339635638121299080
19765921 60 16879086139103486062
20600515 1 18265314166959138010
20739085 24 18192122993602468249
21524375 3 17683228523800945833
23419403 2 14829384628488719294
23559900 14 18272642464283829919
2748010 2 17838300066095320639
59444896 2 17340175170622213664
6287921 2 17915160515923580143
6669772 16 17386289925784506116
81228 2 17254240472952753249

> <PUBCHEM_SHAPE_MULTIPOLES>
499.85
6.33
4.21
2.7
6.42
2.47
-2.39
-3.95
4.03
-2.49
0.98
-2.68
-0.75
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
1032.248

> <PUBCHEM_SHAPE_VOLUME>
285.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$