53481018
-OEChem-03272311323D
80 83 0 1 0 0 0 0 0999 V2000
-6.9513 1.2190 -1.0288 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4774 -2.1899 -0.0780 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3164 -1.8338 -2.0071 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5753 0.2484 0.6987 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7814 0.9700 0.1450 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7166 -0.9056 0.1406 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2634 0.6676 -0.2191 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9876 -0.2809 0.3476 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5881 -0.3545 -0.0982 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7619 -0.6762 0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1849 1.5305 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3081 1.8503 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4191 -2.1569 0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9133 -1.7887 0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1508 -0.2342 -0.1788 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3159 2.0818 -0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0880 -1.4614 0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1590 0.4150 1.0264 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5939 -1.6014 0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4068 0.4501 2.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5488 0.9578 -1.0902 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8930 1.4589 1.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8275 2.2508 -0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8950 -0.1907 1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5260 -0.1707 0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6351 -1.4916 -0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1282 1.9153 0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7729 -0.1233 -0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1018 -0.7632 -1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3721 -0.1815 -0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4925 1.3058 -1.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6400 -0.9169 -1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8536 -0.9400 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2128 0.5514 -1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0923 -0.1876 -0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2791 -0.6793 -1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7232 2.4136 0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3993 1.4244 -1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5512 2.7082 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4535 2.1870 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1008 -2.4000 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2226 -3.0342 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4561 -2.3725 -0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3497 -2.0250 1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8461 3.0441 -0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0412 1.8535 -1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5197 -2.4232 0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4019 -1.2807 1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0931 0.2995 2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2054 -2.5454 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8120 -0.3877 2.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3560 0.5457 2.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9125 1.3559 2.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3214 0.7204 -2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4831 2.4683 1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9201 1.5266 1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3539 0.8103 2.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1311 3.0453 -1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1417 2.6030 0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7227 0.7494 1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6020 -0.9971 1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9861 -0.2401 1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6010 -1.2089 0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3115 0.3821 1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8981 2.1222 -0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4345 2.4511 1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1064 2.3680 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1468 1.9356 -1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9902 -0.6733 -1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7301 0.9071 -1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8020 -3.0072 -0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0548 -1.8355 -1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1864 -0.6930 -2.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3042 -0.2813 0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4258 1.7195 -0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4905 1.4656 -2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6753 1.8887 -0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7900 -0.8428 -2.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5236 -0.5006 -0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5784 -1.9786 -0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 68 1 0 0 0 0
2 26 1 0 0 0 0
2 71 1 0 0 0 0
3 26 2 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
5 22 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 33 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 34 1 0 0 0 0
8 14 1 0 0 0 0
8 18 1 0 0 0 0
8 35 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 36 1 0 0 0 0
10 19 2 0 0 0 0
11 12 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 21 1 0 0 0 0
15 24 1 0 0 0 0
15 26 1 0 0 0 0
16 23 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 19 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 25 1 0 0 0 0
18 27 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 23 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 28 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 29 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 30 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
30 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
53481018
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
13
4
14
1
16
8
3
18
6
17
15
2
7
11
12
9
10
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 -0.28
15 0.06
17 0.14
19 -0.29
2 -0.65
21 0.28
26 0.66
3 -0.57
50 0.15
6 0.14
68 0.4
7 0.14
71 0.5
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 27 hydrophobe
1 3 acceptor
3 2 3 26 anion
3 30 31 32 hydrophobe
5 18 25 28 29 30 hydrophobe
5 4 6 8 13 14 rings
6 4 6 7 10 11 12 rings
6 5 7 9 10 17 19 rings
6 5 9 15 16 21 23 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
32
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8
> <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>
03300E3A00000005
> <PUBCHEM_MMFF94_ENERGY>
110.596
> <PUBCHEM_FEATURE_SELFOVERLAP>
61.047
> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 18272657873777051394
10669705 176 18333453123674028182
10670039 82 18114180817954613260
11007060 377 18186808014976671064
11315181 36 18272655644720900569
12011746 2 18412259532218787923
12166972 35 18408603694717147041
12236239 1 16950279589820981234
13782708 43 17846493751162759718
13811026 1 18411703189069851342
14028597 1 12535357774829213374
14251764 18 17821443561252715130
14294032 229 17896318013650205588
14849402 71 9871160862407955794
14856354 85 17967537903933055827
15021287 119 14261346977225678691
15064986 266 18334296492268727259
15183329 4 18335424548291331010
15461852 350 18408887356116729966
1577012 14 17749104457414237768
17093844 174 8070029969667548095
17349148 13 18261382365492447953
18603816 31 15697991972733584655
18608769 82 18187657950097077859
18681886 176 18336541703043814056
19611394 137 17241910845758610721
19841028 212 14189027622860314524
20105231 36 18273500087000077207
21150785 3 18411703197290468894
21267235 1 18412547638720072595
21792961 116 18340494383448608650
23559900 14 18339629131895264153
23576562 1 18042691783323800684
3004659 81 18260827112025936536
335352 9 18335695032552551317
4073 2 17749111054378808915
4325135 7 17822013095100792404
44802255 64 15502365747534578003
4616759 239 7925912582078152117
484989 97 18270683181296115850
504579 68 18334570252550504717
5104073 3 18261947441322994585
5265222 85 18409731807069684686
54039377 194 18342178925383211519
59755656 215 18408885122965824842
> <PUBCHEM_SHAPE_MULTIPOLES>
640.94
22.92
2.22
1.44
37.48
0.05
0.13
-1.39
-11.95
-2.13
-0.14
-0.1
-0.02
0.27
> <PUBCHEM_SHAPE_SELFOVERLAP>
1337.733
> <PUBCHEM_SHAPE_VOLUME>
362
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$