@MOLECULE 75293775 43 45 1 SMALL USER_CHARGES @ATOM 1 S1 1.8729 -1.8360 1.5194 S.3 1 noname -0.1044 2 N1 -0.7176 -0.2497 1.7779 N.3 1 noname -0.1266 3 N2 -3.5201 -0.5442 2.1174 N.3 1 noname -0.3141 4 C1 -1.2363 -1.6065 1.6695 C.3 1 noname 0.0157 5 C2 -1.3044 0.6070 2.8070 C.3 1 noname 0.0157 6 C3 -2.7401 -1.8181 2.0789 C.3 1 noname 0.0084 7 C4 -2.8492 0.7110 2.6263 C.3 1 noname 0.0084 8 C5 0.2182 0.2520 0.8716 C.2 1 noname -0.0090 9 C6 1.4778 -0.4040 0.6325 C.2 1 noname -0.0355 10 C7 -0.0979 1.4556 0.1358 C.2 1 noname -0.0605 11 C8 2.4048 0.1070 -0.3228 C.2 1 noname -0.0389 12 C9 0.8120 1.9886 -0.8182 C.2 1 noname -0.0603 13 C10 2.0520 1.2933 -1.0335 C.2 1 noname -0.0844 14 C11 2.6992 -1.4025 2.9761 C.2 1 noname -0.0416 15 C12 3.1194 -2.3918 3.8575 C.2 1 noname -0.0343 16 C13 2.9429 -0.0649 3.2652 C.2 1 noname -0.0386 17 C14 3.7834 -2.0435 5.0279 C.2 1 noname -0.0648 18 C15 4.0271 -0.7059 5.3171 C.2 1 noname -0.0559 19 C16 3.6069 0.2834 4.4357 C.2 1 noname -0.0683 20 C17 2.8634 -3.7967 3.5538 C.3 1 noname 0.0047 21 C18 4.7245 -0.3401 6.5465 C.3 1 noname -0.0020 22 H1 -1.0805 -1.9752 0.6556 H 1 noname 0.0447 23 H2 -0.6376 -2.2576 2.3065 H 1 noname 0.0447 24 H3 -1.0806 0.1972 3.7919 H 1 noname 0.0447 25 H4 -0.8752 1.6081 2.7660 H 1 noname 0.0447 26 H5 -3.2119 -2.5121 1.3834 H 1 noname 0.0441 27 H6 -2.7326 -2.2082 3.0967 H 1 noname 0.0441 28 H7 -3.3060 1.0103 3.5696 H 1 noname 0.0441 29 H8 -3.0698 1.4859 1.8921 H 1 noname 0.0441 30 H9 -4.3931 -0.6945 2.6272 H 1 noname 0.1223 31 H10 -0.9858 1.9289 0.3031 H 1 noname 0.0639 32 H11 3.2944 -0.3619 -0.4934 H 1 noname 0.0635 33 H12 0.5914 2.8399 -1.3350 H 1 noname 0.0623 34 H13 2.7067 1.6633 -1.7226 H 1 noname 0.0623 35 H14 2.6346 0.6611 2.6185 H 1 noname 0.0634 36 H15 4.0917 -2.7695 5.6747 H 1 noname 0.0628 37 H16 3.7857 1.2649 4.6478 H 1 noname 0.0625 38 H17 2.2520 -4.2335 4.3434 H 1 noname 0.0280 39 H18 2.3370 -3.8727 2.6024 H 1 noname 0.0280 40 H19 3.8103 -4.3328 3.4889 H 1 noname 0.0280 41 H20 4.1565 -0.6961 7.4060 H 1 noname 0.0279 42 H21 4.8227 0.7441 6.5996 H 1 noname 0.0279 43 H22 5.7148 -0.7953 6.5516 H 1 noname 0.0279 @BOND 1 1 9 1 2 1 14 1 3 2 4 1 4 2 5 1 5 2 8 1 6 3 6 1 7 3 7 1 8 3 30 1 9 4 6 1 10 4 22 1 11 4 23 1 12 5 7 1 13 5 24 1 14 5 25 1 15 6 26 1 16 6 27 1 17 7 28 1 18 7 29 1 19 8 9 1 20 8 10 2 21 9 11 2 22 10 12 1 23 10 31 1 24 11 13 1 25 11 32 1 26 12 13 2 27 12 33 1 28 13 34 1 29 14 15 2 30 14 16 1 31 15 17 1 32 15 20 1 33 16 19 2 34 16 35 1 35 17 18 2 36 17 36 1 37 18 19 1 38 18 21 1 39 19 37 1 40 20 38 1 41 20 39 1 42 20 40 1 43 21 41 1 44 21 42 1 45 21 43 1 @SUBSTRUCTURE 1 noname 1