@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3980 56 59 1 SMALL USER_CHARGES @ATOM 1 S1 2.8708 -0.8965 1.4347 S.3 1 noname -0.0607 2 S2 3.4038 -1.4734 -0.4792 S.3 1 noname -0.0607 3 C1 1.2097 -0.4894 1.1697 C.2 1 noname -0.0583 4 C2 2.7337 -3.0674 -0.5971 C.2 1 noname -0.0583 5 N1 0.1547 -1.2363 1.5578 N.3 1 noname -0.0362 6 C3 0.7667 0.6255 0.4578 C.2 1 noname 0.0028 7 N2 3.0216 -4.1063 0.2158 N.3 1 noname -0.0362 8 C4 1.7867 -3.4543 -1.5450 C.2 1 noname 0.0028 9 C5 -0.9683 -0.6273 1.1308 C.2 1 noname -0.0719 10 C6 0.2166 -2.4713 2.2618 C.3 1 noname -0.0613 11 C7 -0.6203 0.5356 0.4438 C.2 1 noname -0.0224 12 C8 1.6056 1.6706 -0.1521 C.3 1 noname -0.0155 13 C9 2.2926 -5.1673 -0.1840 C.2 1 noname -0.0719 14 C10 3.9546 -4.0583 1.2909 C.3 1 noname -0.0613 15 C11 1.5146 -4.7913 -1.2800 C.2 1 noname -0.0224 16 C12 1.1826 -2.6052 -2.5850 C.3 1 noname -0.0155 17 C13 -2.3153 -1.0052 1.2678 C.2 1 noname -0.0417 18 C14 -1.6004 1.3706 -0.1190 C.2 1 noname -0.0384 19 C15 1.5405 1.6306 -1.6910 C.3 1 noname 0.0376 20 C16 2.2255 -6.4792 0.3199 C.2 1 noname -0.0417 21 C17 0.6515 -5.7022 -1.9129 C.2 1 noname -0.0384 22 C18 -0.3104 -2.3452 -2.3019 C.3 1 noname 0.0376 23 C19 -3.3084 -0.1791 0.7039 C.2 1 noname -0.0508 24 C20 -2.9534 1.0017 0.0169 C.2 1 noname -0.0538 25 C21 2.4085 2.6217 -2.2640 C.2 1 noname 0.1349 26 C22 1.3625 -7.4022 -0.3029 C.2 1 noname -0.0508 27 C23 0.5815 -7.0162 -1.4128 C.2 1 noname -0.0538 28 C24 -0.8694 -1.4431 -3.2689 C.2 1 noname 0.1349 29 O1 1.9564 3.5248 -2.9489 O.2 1 noname -0.2558 30 O2 3.7104 2.5568 -2.0699 O.3 1 noname -0.2188 31 O3 -1.7745 -1.8011 -4.0038 O.2 1 noname -0.2558 32 O4 -0.4275 -0.2051 -3.3578 O.3 1 noname -0.2188 33 H1 1.2475 -2.7482 2.4859 H 1 noname 0.0436 34 H2 -0.3344 -2.3862 3.1999 H 1 noname 0.0436 35 H3 -0.2314 -3.2592 1.6548 H 1 noname 0.0436 36 H4 2.6425 1.5287 0.1569 H 1 noname 0.0322 37 H5 1.2705 2.6467 0.2019 H 1 noname 0.0322 38 H6 4.0715 -5.0332 1.7650 H 1 noname 0.0436 39 H7 4.9286 -3.7382 0.9160 H 1 noname 0.0436 40 H8 3.6125 -3.3492 2.0450 H 1 noname 0.0436 41 H9 1.7045 -1.6472 -2.6189 H 1 noname 0.0322 42 H10 1.2925 -3.0922 -3.5549 H 1 noname 0.0322 43 H11 -2.5694 -1.8601 1.7629 H 1 noname 0.0642 44 H12 -1.3414 2.2227 -0.6170 H 1 noname 0.0629 45 H13 0.5185 1.8167 -2.0230 H 1 noname 0.0376 46 H14 1.8545 0.6487 -2.0480 H 1 noname 0.0376 47 H15 2.7874 -6.7612 1.1220 H 1 noname 0.0642 48 H16 0.0895 -5.4222 -2.7178 H 1 noname 0.0629 49 H17 -0.8614 -3.2862 -2.3288 H 1 noname 0.0376 50 H18 -0.4245 -1.9021 -1.3128 H 1 noname 0.0376 51 H19 -4.2915 -0.4361 0.7930 H 1 noname 0.0623 52 H20 -3.6815 1.5918 -0.3859 H 1 noname 0.0622 53 H21 1.3034 -8.3581 0.0500 H 1 noname 0.0623 54 H22 -0.0385 -7.6951 -1.8568 H 1 noname 0.0622 55 H23 4.2084 3.2768 -2.5089 H 1 noname 0.2213 56 H24 -0.8856 0.3259 -4.0408 H 1 noname 0.2213 @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 33 1 19 10 34 1 20 10 35 1 21 11 18 1 22 12 19 1 23 12 36 1 24 12 37 1 25 13 20 1 26 13 15 2 27 14 38 1 28 14 39 1 29 14 40 1 30 15 21 1 31 16 22 1 32 16 41 1 33 16 42 1 34 17 23 2 35 17 43 1 36 18 24 2 37 18 44 1 38 19 25 1 39 19 45 1 40 19 46 1 41 20 26 2 42 20 47 1 43 21 27 2 44 21 48 1 45 22 28 1 46 22 49 1 47 22 50 1 48 23 24 1 49 23 51 1 50 24 52 1 51 25 29 2 52 25 30 1 53 26 27 1 54 26 53 1 55 27 54 1 56 28 31 2 57 28 32 1 58 30 55 1 59 32 56 1 @SUBSTRUCTURE 1 noname 1