@MOLECULE 251618 55 60 1 SMALL USER_CHARGES @ATOM 1 S1 -7.0148 -4.1541 0.0945 S 1 noname 0.0510 2 O1 -7.4085 -3.4176 -1.2752 O.2 1 noname -0.1888 3 O2 -6.6802 -3.0486 1.2049 O.2 1 noname -0.1888 4 C1 -5.6192 -5.3542 -0.1458 C.3 1 noname 0.1210 5 C2 -8.4272 -5.2771 0.5706 C.3 1 noname 0.0582 6 C3 -4.3613 -4.7513 -0.6777 C.2 1 noname 0.0571 7 C4 -6.4861 -6.4442 -0.7823 C.3 1 noname -0.0244 8 C5 -5.3389 -5.7204 1.3131 C.3 1 noname -0.0373 9 C6 -7.8093 -6.6135 0.0445 C.3 1 noname -0.0348 10 N1 -3.7403 -4.0405 0.2948 N.2 1 noname -0.2338 11 C7 -3.7764 -4.7537 -1.9672 C.2 1 noname 0.0536 12 C8 -2.6378 -3.2606 0.1308 C.2 1 noname 0.0576 13 O3 -4.2249 -5.5978 -2.9639 O.3 1 noname -0.2541 14 C9 -2.6565 -3.8717 -2.2001 C.2 1 noname 0.0733 15 N2 -2.1360 -3.1941 -1.1343 N.2 1 noname -0.2189 16 C10 -2.1011 -2.4937 1.2213 C.2 1 noname -0.0001 17 C11 -4.1935 -5.0153 -4.2815 C.3 1 noname 0.0719 18 N3 -2.1784 -3.7213 -3.5124 N.3 1 noname -0.0766 19 C12 -0.8154 -1.8515 1.2099 C.2 1 noname -0.0066 20 C13 -2.8811 -2.3036 2.4097 C.2 1 noname -0.0156 21 C14 -2.8337 -4.3787 -4.6431 C.3 1 noname 0.0633 22 C15 -0.9731 -2.9501 -3.8186 C.3 1 noname 0.0286 23 C16 -0.3795 -1.0506 2.2856 C.2 1 noname -0.0793 24 C17 0.2089 -1.8363 0.2709 C.2 1 noname -0.0304 25 C18 -2.4415 -1.5031 3.4991 C.2 1 noname -0.0383 26 C19 -1.8095 -5.4000 -5.2037 C.3 1 noname 0.0650 27 C20 0.0363 -3.9296 -4.5080 C.3 1 noname 0.0600 28 N4 0.8363 -0.5550 2.0119 N.3 1 noname -0.0764 29 C21 -1.1812 -0.8535 3.4400 C.2 1 noname -0.0289 30 C22 1.2078 -1.0187 0.8017 C.2 1 noname -0.1103 31 O4 -0.6328 -4.6351 -5.5986 O.3 1 noname -0.3782 32 H1 -8.5134 -5.3724 1.6530 H 1 noname 0.0463 33 H2 -9.3141 -5.0795 -0.0315 H 1 noname 0.0463 34 H3 -6.7676 -6.0749 -1.7684 H 1 noname 0.0289 35 H4 -5.9264 -7.3748 -0.6882 H 1 noname 0.0289 36 H5 -5.3187 -6.8052 1.4179 H 1 noname 0.0253 37 H6 -4.3751 -5.3085 1.6123 H 1 noname 0.0253 38 H7 -6.1231 -5.3085 1.9482 H 1 noname 0.0253 39 H8 -7.5311 -7.1776 0.9347 H 1 noname 0.0280 40 H9 -8.5424 -7.0207 -0.6518 H 1 noname 0.0280 41 H10 -4.3450 -5.8573 -4.9569 H 1 noname 0.0589 42 H11 -4.9264 -4.2094 -4.2423 H 1 noname 0.0589 43 H12 -3.8533 -2.7902 2.4886 H 1 noname 0.0630 44 H13 -3.0817 -3.6019 -5.3665 H 1 noname 0.0520 45 H14 -1.2721 -2.1961 -4.5467 H 1 noname 0.0459 46 H15 -0.5556 -2.6457 -2.8589 H 1 noname 0.0459 47 H16 0.2253 -2.3586 -0.6857 H 1 noname 0.0643 48 H17 -3.0717 -1.3872 4.3809 H 1 noname 0.0623 49 H18 -1.4933 -6.0518 -4.3893 H 1 noname 0.0583 50 H19 -2.2181 -5.8296 -6.1183 H 1 noname 0.0583 51 H20 0.8146 -3.3311 -4.9816 H 1 noname 0.0580 52 H21 0.3051 -4.6989 -3.7842 H 1 noname 0.0580 53 H22 1.3746 0.0566 2.6089 H 1 noname 0.1522 54 H23 -0.8384 -0.2207 4.2586 H 1 noname 0.0642 55 H24 2.1592 -0.7730 0.3301 H 1 noname 0.0789 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 6 10 2 10 6 11 1 11 7 9 1 12 10 12 1 13 11 13 1 14 11 14 2 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 14 15 1 20 16 19 2 21 16 20 1 22 17 21 1 23 18 22 1 24 18 21 1 25 19 23 1 26 19 24 1 27 20 25 2 28 21 26 1 29 22 27 1 30 23 28 1 31 23 29 2 32 24 30 2 33 25 29 1 34 26 31 1 35 27 31 1 36 28 30 1 37 5 32 1 38 5 33 1 39 7 34 1 40 7 35 1 41 8 36 1 42 8 37 1 43 8 38 1 44 9 39 1 45 9 40 1 46 17 41 1 47 17 42 1 48 20 43 1 49 21 44 1 50 22 45 1 51 22 46 1 52 24 47 1 53 25 48 1 54 26 49 1 55 26 50 1 56 27 51 1 57 27 52 1 58 28 53 1 59 29 54 1 60 30 55 1 @SUBSTRUCTURE 1 noname 1