@MOLECULE 118984385 52 57 1 SMALL USER_CHARGES @ATOM 1 N1 -0.5907 -2.0923 -1.3400 N.3 1 noname -0.2993 2 N2 -1.6166 1.9840 0.7781 N.3 1 noname -0.0806 3 C1 0.2195 0.5035 -0.2585 C.3 1 noname 0.0289 4 C2 0.8473 -0.8565 0.2983 C.3 1 noname -0.0144 5 C3 -0.2465 -1.9660 0.1156 C.3 1 noname 0.0175 6 C4 -0.1494 0.3808 -1.7823 C.3 1 noname -0.0290 7 C5 1.2418 1.6673 -0.0350 C.3 1 noname -0.0419 8 C6 2.2425 -1.2075 -0.3147 C.3 1 noname -0.0480 9 C7 -1.0192 0.7865 0.5376 C.2 1 noname -0.1163 10 C8 -1.4523 -1.6830 1.0628 C.3 1 noname 0.0257 11 C9 -1.0088 -0.8725 -2.0927 C.3 1 noname -0.0006 12 C10 -1.7550 -0.2317 1.1781 C.2 1 noname -0.0325 13 C11 2.6707 1.3579 -0.5681 C.3 1 noname -0.0524 14 C12 -1.5949 -3.1405 -1.5142 C.3 1 noname 0.0014 15 C13 3.2254 -0.0195 -0.1120 C.3 1 noname -0.0529 16 C14 -1.0370 -4.4709 -1.0048 C.3 1 noname -0.0285 17 C15 -2.0879 -5.5679 -1.1871 C.3 1 noname -0.0489 18 C16 -1.8631 -4.9455 0.1924 C.3 1 noname -0.0489 19 C17 -2.8155 0.3854 1.8201 C.2 1 noname -0.0334 20 C18 -2.6769 1.7652 1.5827 C.2 1 noname -0.0919 21 C19 -3.9579 -0.1719 2.4857 C.2 1 noname -0.0399 22 C20 -3.6369 2.7124 2.0726 C.2 1 noname -0.0454 23 C21 -4.9583 0.7556 2.8834 C.2 1 noname -0.0540 24 C22 -4.7914 2.1635 2.6999 C.2 1 noname -0.0513 25 H1 1.0323 -0.7622 1.3777 H 1 noname 0.0328 26 H2 0.1356 -2.9356 0.4397 H 1 noname 0.0473 27 H3 -0.6843 1.2759 -2.0999 H 1 noname 0.0289 28 H4 0.7897 0.2566 -2.3216 H 1 noname 0.0289 29 H5 0.8669 2.5757 -0.5064 H 1 noname 0.0276 30 H6 1.3376 1.7866 1.0442 H 1 noname 0.0276 31 H7 2.1309 -1.4091 -1.3801 H 1 noname 0.0270 32 H8 2.6451 -2.1203 0.1244 H 1 noname 0.0270 33 H9 -2.3334 -2.2099 0.6966 H 1 noname 0.0333 34 H10 -1.2656 -2.0483 2.0726 H 1 noname 0.0333 35 H11 -2.0561 -0.6564 -1.8813 H 1 noname 0.0431 36 H12 -1.0273 -1.0854 -3.1615 H 1 noname 0.0431 37 H13 -2.4911 -2.8824 -0.9499 H 1 noname 0.0433 38 H14 -1.8449 -3.2321 -2.5712 H 1 noname 0.0433 39 H15 2.6709 1.4071 -1.6570 H 1 noname 0.0267 40 H16 3.3558 2.1490 -0.2634 H 1 noname 0.0267 41 H17 3.5175 0.0356 0.9367 H 1 noname 0.0267 42 H18 4.1585 -0.2268 -0.6359 H 1 noname 0.0267 43 H19 -0.1278 -4.9164 -1.4087 H 1 noname 0.0316 44 H20 -2.9845 -5.1410 -1.6365 H 1 noname 0.0270 45 H21 -1.7294 -6.5875 -1.3287 H 1 noname 0.0270 46 H22 -2.6529 -4.2230 0.3981 H 1 noname 0.0270 47 H23 -1.5263 -5.7389 0.8595 H 1 noname 0.0270 48 H24 -1.3308 2.8440 0.4321 H 1 noname 0.1525 49 H25 -4.0464 -1.1726 2.6627 H 1 noname 0.0629 50 H26 -3.5005 3.7187 1.9772 H 1 noname 0.0642 51 H27 -5.8170 0.4081 3.3105 H 1 noname 0.0622 52 H28 -5.5221 2.7946 3.0287 H 1 noname 0.0623 @BOND 1 1 5 1 2 1 11 1 3 1 14 1 4 2 9 1 5 2 20 1 6 2 48 1 7 3 4 1 8 3 6 1 9 3 7 1 10 3 9 1 11 4 5 1 12 4 8 1 13 4 25 1 14 5 10 1 15 5 26 1 16 6 11 1 17 6 27 1 18 6 28 1 19 7 13 1 20 7 29 1 21 7 30 1 22 8 15 1 23 8 31 1 24 8 32 1 25 9 12 2 26 10 12 1 27 10 33 1 28 10 34 1 29 11 35 1 30 11 36 1 31 12 19 1 32 13 15 1 33 13 39 1 34 13 40 1 35 14 16 1 36 14 37 1 37 14 38 1 38 15 41 1 39 15 42 1 40 16 17 1 41 16 18 1 42 16 43 1 43 17 18 1 44 17 44 1 45 17 45 1 46 18 46 1 47 18 47 1 48 19 20 1 49 19 21 2 50 20 22 2 51 21 23 1 52 21 49 1 53 22 24 1 54 22 50 1 55 23 24 2 56 23 51 1 57 24 52 1 @SUBSTRUCTURE 1 noname 1