@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3982 62 65 1 SMALL USER_CHARGES @ATOM 1 S1 3.6810 0.8969 2.0638 S.3 1 noname -0.0607 2 S2 2.9279 -0.7670 1.0898 S.3 1 noname -0.0607 3 C1 4.0189 0.3590 3.6748 C.2 1 noname -0.0583 4 C2 1.2208 -0.4700 1.0728 C.2 1 noname -0.0583 5 N1 4.8759 -0.6299 4.0059 N.3 1 noname -0.0362 6 C3 3.4649 0.9120 4.8289 C.2 1 noname 0.0028 7 N2 0.2807 -1.3409 1.4969 N.3 1 noname -0.0362 8 C4 0.6117 0.7160 0.6559 C.2 1 noname 0.0028 9 C5 4.9018 -0.7299 5.3510 C.2 1 noname -0.0719 10 C6 5.6238 -1.3969 3.0679 C.3 1 noname -0.0613 11 C7 4.0328 0.2190 5.8900 C.2 1 noname -0.0224 12 C8 2.4538 1.9821 4.8920 C.3 1 noname -0.0154 13 C9 -0.9233 -0.7509 1.3770 C.2 1 noname -0.0719 14 C10 0.5177 -2.6479 2.0070 C.3 1 noname -0.0613 15 C11 -0.7513 0.5301 0.8539 C.2 1 noname -0.0224 16 C12 1.2777 1.9061 0.0979 C.3 1 noname -0.0154 17 C13 5.6258 -1.5929 6.1941 C.2 1 noname -0.0417 18 C14 3.8478 0.3391 7.2782 C.2 1 noname -0.0384 19 C15 1.0577 1.4351 4.5340 C.3 1 noname 0.0378 20 C16 -2.2074 -1.2318 1.6880 C.2 1 noname -0.0417 21 C17 -1.8484 1.3742 0.6130 C.2 1 noname -0.0384 22 C18 1.2026 3.1112 1.0570 C.3 1 noname 0.0378 23 C19 5.4548 -1.4808 7.5892 C.2 1 noname -0.0508 24 C20 4.5707 -0.5218 8.1272 C.2 1 noname -0.0538 25 C21 0.0636 2.4692 4.6011 C.2 1 noname 0.1391 26 C22 -3.3174 -0.3937 1.4571 C.2 1 noname -0.0508 27 C23 -3.1384 0.8992 0.9220 C.2 1 noname -0.0538 28 C24 1.9536 4.2203 0.5420 C.2 1 noname 0.1391 29 O1 -0.5793 2.7522 3.6011 O.2 1 noname -0.2544 30 O2 -0.1483 3.0842 5.7631 O.3 1 noname -0.2095 31 O3 1.3785 5.2634 0.2691 O.2 1 noname -0.2544 32 O4 3.2706 4.0893 0.3991 O.3 1 noname -0.2095 33 C25 -1.1254 4.1233 5.8412 C.3 1 noname 0.0453 34 C26 4.0406 5.1884 -0.0868 C.3 1 noname 0.0453 35 H1 6.2868 -2.1049 3.5650 H 1 noname 0.0436 36 H2 4.9428 -1.9569 2.4259 H 1 noname 0.0436 37 H3 6.2288 -0.7318 2.4509 H 1 noname 0.0436 38 H4 2.7287 2.7801 4.2000 H 1 noname 0.0322 39 H5 2.4207 2.3971 5.9000 H 1 noname 0.0322 40 H6 1.5826 -2.8869 2.0030 H 1 noname 0.0436 41 H7 0.1506 -2.7119 3.0321 H 1 noname 0.0436 42 H8 -0.0073 -3.3808 1.3930 H 1 noname 0.0436 43 H9 0.8016 2.1682 -0.8489 H 1 noname 0.0322 44 H10 2.3247 1.6762 -0.1000 H 1 noname 0.0322 45 H11 6.2618 -2.2898 5.8091 H 1 noname 0.0642 46 H12 3.2057 1.0311 7.6662 H 1 noname 0.0629 47 H13 1.0757 1.0152 3.5280 H 1 noname 0.0376 48 H14 0.7826 0.6481 5.2371 H 1 noname 0.0376 49 H15 -2.3344 -2.1678 2.0741 H 1 noname 0.0642 50 H16 -1.7174 2.3092 0.2270 H 1 noname 0.0629 51 H17 1.6196 2.8372 2.0261 H 1 noname 0.0376 52 H18 0.1626 3.4093 1.1931 H 1 noname 0.0376 53 H19 5.9717 -2.0998 8.2142 H 1 noname 0.0623 54 H20 4.4546 -0.4507 9.1383 H 1 noname 0.0622 55 H21 -4.2565 -0.7257 1.6772 H 1 noname 0.0623 56 H22 -3.9505 1.4963 0.7581 H 1 noname 0.0622 57 H23 -1.1624 4.5033 6.8623 H 1 noname 0.0536 58 H24 -0.8584 4.9373 5.1652 H 1 noname 0.0536 59 H25 -2.1084 3.7323 5.5702 H 1 noname 0.0536 60 H26 5.0885 4.8944 -0.1397 H 1 noname 0.0536 61 H27 3.6985 5.4725 -1.0828 H 1 noname 0.0536 62 H28 3.9425 6.0405 0.5882 H 1 noname 0.0536 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 7 13 1 13 7 14 1 14 8 15 1 15 8 16 1 16 9 17 1 17 9 11 2 18 10 35 1 19 10 36 1 20 10 37 1 21 11 18 1 22 12 19 1 23 12 38 1 24 12 39 1 25 13 20 1 26 13 15 2 27 14 40 1 28 14 41 1 29 14 42 1 30 15 21 1 31 16 22 1 32 16 43 1 33 16 44 1 34 17 23 2 35 17 45 1 36 18 24 2 37 18 46 1 38 19 25 1 39 19 47 1 40 19 48 1 41 20 26 2 42 20 49 1 43 21 27 2 44 21 50 1 45 22 28 1 46 22 51 1 47 22 52 1 48 23 24 1 49 23 53 1 50 24 54 1 51 25 29 2 52 25 30 1 53 26 27 1 54 26 55 1 55 27 56 1 56 28 31 2 57 28 32 1 58 30 33 1 59 32 34 1 60 33 57 1 61 33 58 1 62 33 59 1 63 34 60 1 64 34 61 1 65 34 62 1 @SUBSTRUCTURE 1 noname 1