@MOLECULE 50312605 49 52 1 SMALL USER_CHARGES @ATOM 1 S1 1.7808 0.2474 0.2332 S.3 1 noname -0.1911 2 C1 0.0351 0.1146 0.3239 C.2 1 noname 0.0030 3 C2 1.9174 1.9741 -0.1231 C.2 1 noname 0.0584 4 C3 -0.8821 -0.9257 0.5452 C.2 1 noname 0.0749 5 C4 -0.4002 1.4176 0.0547 C.2 1 noname 0.0869 6 C5 0.5810 2.3953 -0.1785 C.2 1 noname 0.0452 7 C6 3.1277 2.7683 -0.3134 C.3 1 noname 0.0934 8 N1 -2.1866 -0.5873 0.5320 N.2 1 noname -0.2283 9 N2 -0.5967 -2.2401 0.6540 N.3 1 noname -0.0827 10 N3 -1.7197 1.6641 0.0286 N.2 1 noname -0.2379 11 O1 3.9203 2.7126 0.8635 O.3 1 noname -0.3848 12 C7 3.9253 2.2077 -1.4926 C.3 1 noname -0.0313 13 C8 2.7442 4.2211 -0.6018 C.3 1 noname -0.0313 14 C9 -2.6293 0.6799 0.2760 C.2 1 noname 0.0816 15 C10 -0.2271 -2.8316 1.9206 C.3 1 noname 0.0282 16 C11 -0.8295 -3.0271 -0.5307 C.3 1 noname 0.0282 17 C12 -4.0170 0.9551 0.2550 C.2 1 noname -0.0038 18 C13 -0.9017 -4.2274 2.1292 C.3 1 noname 0.0599 19 C14 -1.9459 -4.0536 -0.1924 C.3 1 noname 0.0599 20 C15 -4.5139 2.2633 -0.0199 C.2 1 noname 0.0477 21 C16 -4.9985 -0.0483 0.5093 C.2 1 noname 0.0438 22 O2 -1.9481 -4.5791 1.1728 O.3 1 noname -0.3786 23 N4 -5.8500 2.5169 -0.0316 N.2 1 noname -0.2375 24 C17 -3.5741 3.3467 -0.2929 C.3 1 noname 0.0430 25 N5 -6.3259 0.2500 0.4874 N.2 1 noname -0.2408 26 C18 -6.7681 1.5247 0.2194 C.2 1 noname 0.0939 27 N6 -8.0802 1.7966 0.2032 N.3 1 noname -0.0784 28 H1 0.3179 3.4312 -0.3922 H 1 noname 0.0658 29 H2 4.0791 1.7957 1.0992 H 1 noname 0.2113 30 H3 3.9038 1.1184 -1.4607 H 1 noname 0.0263 31 H4 3.4831 2.5527 -2.4272 H 1 noname 0.0263 32 H5 4.9574 2.5527 -1.4298 H 1 noname 0.0263 33 H6 2.6037 4.7534 0.3390 H 1 noname 0.0263 34 H7 3.5383 4.6996 -1.1749 H 1 noname 0.0263 35 H8 1.8173 4.2454 -1.1749 H 1 noname 0.0263 36 H9 0.8489 -2.9909 1.8505 H 1 noname 0.0459 37 H10 -0.6298 -2.1534 2.6730 H 1 noname 0.0459 38 H11 -1.2131 -2.3348 -1.2802 H 1 noname 0.0459 39 H12 0.0960 -3.5723 -0.7155 H 1 noname 0.0459 40 H13 -0.1289 -4.9778 1.9622 H 1 noname 0.0580 41 H14 -1.4224 -4.1848 3.0858 H 1 noname 0.0580 42 H15 -2.8927 -3.5197 -0.2726 H 1 noname 0.0580 43 H16 -1.7600 -4.9298 -0.8135 H 1 noname 0.0580 44 H17 -4.7244 -1.0803 0.7282 H 1 noname 0.0848 45 H18 -3.2143 3.7615 0.6487 H 1 noname 0.0296 46 H19 -2.7309 2.9606 -0.8656 H 1 noname 0.0296 47 H20 -4.0754 4.1270 -0.8656 H 1 noname 0.0296 48 H21 -8.3971 2.7556 0.1971 H 1 noname 0.1273 49 H22 -8.7521 1.0426 0.1971 H 1 noname 0.1273 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 7 11 1 12 7 12 1 13 7 13 1 14 8 14 2 15 9 15 1 16 9 16 1 17 10 14 1 18 14 17 1 19 15 18 1 20 16 19 1 21 17 20 2 22 17 21 1 23 18 22 1 24 19 22 1 25 20 23 1 26 20 24 1 27 21 25 2 28 23 26 2 29 25 26 1 30 26 27 1 31 6 28 1 32 11 29 1 33 12 30 1 34 12 31 1 35 12 32 1 36 13 33 1 37 13 34 1 38 13 35 1 39 15 36 1 40 15 37 1 41 16 38 1 42 16 39 1 43 18 40 1 44 18 41 1 45 19 42 1 46 19 43 1 47 21 44 1 48 24 45 1 49 24 46 1 50 24 47 1 51 27 48 1 52 27 49 1 @SUBSTRUCTURE 1 noname 1