@MOLECULE DB01150 46 48 1 SMALL USER_CHARGES @ATOM 1 S1 2.4648 -0.2807 1.6016 S.3 1 noname -0.1348 2 C1 1.5604 0.3332 0.1178 C.3 1 noname 0.0924 3 C2 2.4373 -2.1298 1.4044 C.3 1 noname 0.0219 4 N1 0.4899 -0.5390 -0.1515 N.3 1 noname 0.0612 5 C3 0.4936 1.4479 0.1976 C.3 1 noname 0.1141 6 C4 1.3627 -2.6090 0.5310 C.2 1 noname 0.0007 7 C5 0.4687 -1.8746 -0.1646 C.2 1 noname 0.0343 8 C6 -0.5733 0.3713 -0.0595 C.2 1 noname 0.0863 9 N2 0.2915 2.1670 1.4553 N.3 1 noname -0.0635 10 C7 1.2550 -3.9290 0.4086 C.2 1 noname -0.0476 11 C8 -0.4809 -2.5128 -0.8999 C.2 1 noname 0.1020 12 O1 -1.8195 0.3272 -0.1467 O.2 1 noname -0.2823 13 C9 0.9932 3.2794 1.7112 C.2 1 noname 0.0519 14 C10 1.6159 -4.7217 1.4137 C.2 1 noname -0.0744 15 O2 -0.9320 -1.9793 -1.9365 O.2 1 noname -0.2527 16 O3 -0.9362 -3.7225 -0.5103 O.3 1 noname -0.2140 17 O4 1.8206 3.7027 0.8753 O.2 1 noname -0.2885 18 C11 0.7915 3.9972 2.9665 C.3 1 noname 0.1045 19 C12 1.5000 -6.1409 1.2821 C.3 1 noname -0.0467 20 N3 -0.6021 4.4287 3.0627 N.3 1 noname -0.3166 21 C13 1.6665 5.1653 3.0053 C.2 1 noname -0.0560 22 C14 2.6134 5.2911 4.0150 C.2 1 noname -0.0409 23 C15 1.5525 6.1516 2.0325 C.2 1 noname -0.0409 24 C16 3.4465 6.4033 4.0519 C.2 1 noname -0.0293 25 C17 2.3855 7.2637 2.0694 C.2 1 noname -0.0293 26 C18 3.3325 7.3896 3.0791 C.2 1 noname -0.0013 27 O5 4.1415 8.4697 3.1149 O.3 1 noname -0.2861 28 H1 2.2964 0.5550 -0.6549 H 1 noname 0.0615 29 H2 3.3198 -2.4620 0.8577 H 1 noname 0.0431 30 H3 2.1709 -2.6040 2.3491 H 1 noname 0.0431 31 H4 0.6197 2.3658 -0.3765 H 1 noname 0.0592 32 H5 -0.3581 1.8842 2.1751 H 1 noname 0.1319 33 H6 0.8709 -4.3611 -0.5154 H 1 noname 0.0622 34 H7 1.9917 -4.2278 2.3098 H 1 noname 0.0573 35 H8 -0.9521 -3.7648 0.4486 H 1 noname 0.2217 36 H9 1.0279 3.3390 3.8026 H 1 noname 0.0611 37 H10 1.4629 -6.5958 2.2720 H 1 noname 0.0273 38 H11 0.5874 -6.3819 0.7370 H 1 noname 0.0273 39 H12 2.3614 -6.5268 0.7370 H 1 noname 0.0273 40 H13 -0.8247 5.4133 3.0959 H 1 noname 0.1194 41 H14 -1.3421 3.7422 3.0959 H 1 noname 0.1194 42 H15 2.7028 4.5177 4.7778 H 1 noname 0.0627 43 H16 0.8099 6.0529 1.2407 H 1 noname 0.0627 44 H17 4.1891 6.5019 4.8436 H 1 noname 0.0650 45 H18 2.2961 8.0371 1.3065 H 1 noname 0.0650 46 H19 4.3189 8.7065 4.0282 H 1 noname 0.2181 @BOND 1 2 1 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 8 1 10 6 10 1 11 6 7 2 12 7 11 1 13 8 12 2 14 9 13 1 15 10 14 2 16 11 15 2 17 11 16 1 18 13 17 2 19 13 18 1 20 14 19 1 21 18 20 1 22 18 21 1 23 21 22 2 24 21 23 1 25 22 24 1 26 23 25 2 27 24 26 2 28 25 26 1 29 26 27 1 30 2 28 1 31 3 29 1 32 3 30 1 33 5 31 1 34 9 32 1 35 10 33 1 36 14 34 1 37 16 35 1 38 18 36 1 39 19 37 1 40 19 38 1 41 19 39 1 42 20 40 1 43 20 41 1 44 22 42 1 45 23 43 1 46 24 44 1 47 25 45 1 48 27 46 1 @SUBSTRUCTURE 1 noname 1