@MOLECULE DB06848 53 57 1 SMALL USER_CHARGES @ATOM 1 S1 2.0995 2.9318 -1.1080 S.3 1 noname -0.1635 2 C1 2.5847 2.8044 -2.7929 C.2 1 noname 0.0685 3 C2 1.0110 4.3146 -1.1918 C.2 1 noname 0.0652 4 S2 3.6257 1.6384 -3.5341 S.3 1 noname -0.0836 5 C3 1.9169 3.8837 -3.3842 C.2 1 noname 0.0105 6 C4 1.0696 4.7069 -2.5474 C.2 1 noname 0.0196 7 C5 0.2505 4.9306 -0.0724 C.2 1 noname 0.0412 8 C6 2.9376 -0.0095 -3.3087 C.3 1 noname -0.0128 9 C7 2.0923 4.1585 -4.7709 C.2 1 noname -0.0337 10 C8 0.3818 5.8285 -3.1126 C.2 1 noname -0.0296 11 O1 -0.0321 6.1465 -0.1366 O.2 1 noname -0.2875 12 N1 -0.1902 4.1530 1.1283 N.3 1 noname -0.0616 13 C9 1.4055 5.2826 -5.3101 C.2 1 noname -0.0544 14 C10 0.5663 6.1022 -4.4992 C.2 1 noname -0.0540 15 C11 -1.3247 4.8307 1.8368 C.3 1 noname 0.0070 16 C12 -0.3392 2.6641 1.0663 C.3 1 noname 0.0070 17 C13 -2.7363 4.5100 1.2303 C.3 1 noname -0.0278 18 C14 -1.6440 2.2131 0.3613 C.3 1 noname -0.0278 19 C15 -2.9276 3.0200 0.7670 C.3 1 noname 0.0243 20 C16 -3.8822 2.8530 -0.3388 C.2 1 noname -0.0179 21 C17 -3.6469 2.2097 1.8739 C.3 1 noname 0.0632 22 C18 -4.9447 2.0314 0.0860 C.2 1 noname 0.0074 23 C19 -3.7872 3.3310 -1.6912 C.2 1 noname -0.0362 24 O2 -4.9133 1.7150 1.4060 O.3 1 noname -0.2727 25 C20 -5.9492 1.5991 -0.8276 C.2 1 noname -0.0260 26 C21 -4.7615 2.8622 -2.6212 C.2 1 noname -0.0577 27 C22 -5.8261 1.9954 -2.1978 C.2 1 noname -0.0428 28 C23 -4.6761 3.2683 -4.0209 C.3 1 noname 0.0179 29 N2 -3.8606 2.3051 -4.7589 N.3 1 noname -0.3265 30 H1 2.8483 -0.2234 -2.2436 H 1 noname 0.0347 31 H2 1.9526 -0.0586 -3.7729 H 1 noname 0.0347 32 H3 3.5951 -0.7445 -3.7729 H 1 noname 0.0347 33 H4 2.7284 3.5319 -5.3962 H 1 noname 0.0629 34 H5 -0.2659 6.4582 -2.5027 H 1 noname 0.0629 35 H6 1.5248 5.5211 -6.3670 H 1 noname 0.0622 36 H7 0.0558 6.9543 -4.9480 H 1 noname 0.0622 37 H8 -1.3152 4.4150 2.8443 H 1 noname 0.0436 38 H9 -1.1539 5.8965 1.6854 H 1 noname 0.0436 39 H10 0.4871 2.3170 0.4460 H 1 noname 0.0436 40 H11 -0.4161 2.3384 2.1037 H 1 noname 0.0436 41 H12 -3.4462 4.6593 2.0438 H 1 noname 0.0290 42 H13 -2.8105 5.1122 0.3248 H 1 noname 0.0290 43 H14 -1.4858 2.4183 -0.6975 H 1 noname 0.0290 44 H15 -1.8160 1.1910 0.6986 H 1 noname 0.0290 45 H16 -3.0508 1.3197 2.0757 H 1 noname 0.0581 46 H17 -3.8916 2.8969 2.6838 H 1 noname 0.0581 47 H18 -3.0045 4.0238 -2.0004 H 1 noname 0.0630 48 H19 -6.7842 0.9854 -0.4894 H 1 noname 0.0650 49 H20 -6.5509 1.6332 -2.9268 H 1 noname 0.0626 50 H21 -5.6850 3.2048 -4.4287 H 1 noname 0.0476 51 H22 -4.1389 4.2166 -4.0408 H 1 noname 0.0476 52 H23 -4.2465 1.4072 -5.0138 H 1 noname 0.1187 53 H24 -2.9113 2.5376 -5.0138 H 1 noname 0.1187 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 2 6 3 7 1 7 4 8 1 8 5 9 1 9 5 6 1 10 6 10 1 11 7 11 2 12 7 12 1 13 9 13 2 14 10 14 2 15 12 15 1 16 12 16 1 17 13 14 1 18 15 17 1 19 16 18 1 20 17 19 1 21 18 19 1 22 19 20 1 23 19 21 1 24 20 22 2 25 20 23 1 26 21 24 1 27 22 25 1 28 22 24 1 29 23 26 2 30 25 27 2 31 26 28 1 32 26 27 1 33 28 29 1 34 8 30 1 35 8 31 1 36 8 32 1 37 9 33 1 38 10 34 1 39 13 35 1 40 14 36 1 41 15 37 1 42 15 38 1 43 16 39 1 44 16 40 1 45 17 41 1 46 17 42 1 47 18 43 1 48 18 44 1 49 21 45 1 50 21 46 1 51 23 47 1 52 25 48 1 53 27 49 1 54 28 50 1 55 28 51 1 56 29 52 1 57 29 53 1 @SUBSTRUCTURE 1 noname 1