@MOLECULE 91800078 48 50 1 SMALL USER_CHARGES @ATOM 1 S1 0.5397 1.9743 -0.9550 S.3 1 noname -0.0979 2 N1 0.2592 -0.7199 0.5139 N.3 1 noname -0.0078 3 N2 0.1261 -2.7380 3.8472 N.3 1 noname -0.3038 4 N3 -2.3447 -1.3904 4.3490 N.3 1 noname -0.3077 5 C1 -0.5856 -2.0352 2.7809 C.3 1 noname 0.0352 6 C2 0.4298 -1.4901 1.7584 C.3 1 noname 0.0251 7 C3 -1.3812 -0.8731 3.3787 C.3 1 noname 0.0145 8 C4 1.4931 -0.4889 -0.1336 C.2 1 noname -0.0055 9 C5 -0.9436 -0.0736 0.1874 C.2 1 noname -0.0055 10 C6 0.8865 -3.8484 3.2760 C.3 1 noname -0.0132 11 C7 1.0410 -1.8132 4.5144 C.3 1 noname -0.0132 12 C8 1.8050 0.7694 -0.7222 C.2 1 noname -0.0260 13 C9 -0.9415 1.2503 -0.3233 C.2 1 noname -0.0260 14 C10 -2.2065 -0.6373 0.5352 C.2 1 noname -0.0515 15 C11 2.5746 -1.4352 -0.0819 C.2 1 noname -0.0515 16 C12 -3.1051 -0.2799 4.9203 C.3 1 noname -0.0136 17 C13 -3.2596 -2.3152 3.6819 C.3 1 noname -0.0136 18 C14 3.1420 1.1059 -1.0481 C.2 1 noname -0.0369 19 C15 -2.1371 2.0171 -0.2783 C.2 1 noname -0.0369 20 C16 -3.3637 0.1373 0.6694 C.2 1 noname -0.0584 21 C17 3.8934 -1.1106 -0.3917 C.2 1 noname -0.0584 22 C18 -3.3281 1.4718 0.2396 C.2 1 noname -0.0768 23 C19 4.1822 0.1744 -0.8656 C.2 1 noname -0.0768 24 H1 -1.2676 -2.7247 2.2835 H 1 noname 0.0493 25 H2 1.2404 -2.2080 1.6331 H 1 noname 0.0455 26 H3 1.0047 -0.7866 2.3606 H 1 noname 0.0455 27 H4 -1.9119 -0.3491 2.5837 H 1 noname 0.0447 28 H5 -0.6992 -0.1836 3.8761 H 1 noname 0.0447 29 H6 1.4171 -4.3724 4.0709 H 1 noname 0.0394 30 H7 0.2044 -4.5380 2.7786 H 1 noname 0.0394 31 H8 1.6048 -3.4628 2.5525 H 1 noname 0.0394 32 H9 1.5716 -2.3372 5.3093 H 1 noname 0.0394 33 H10 0.4741 -0.9853 4.9402 H 1 noname 0.0394 34 H11 1.7594 -1.4275 3.7909 H 1 noname 0.0394 35 H12 2.4369 -2.3746 0.2934 H 1 noname 0.0639 36 H13 -2.2999 -1.6196 0.7832 H 1 noname 0.0639 37 H14 -3.9779 -2.7009 4.4053 H 1 noname 0.0394 38 H15 -3.8234 -0.6656 5.6437 H 1 noname 0.0394 39 H16 -3.6357 0.2441 4.1253 H 1 noname 0.0394 40 H17 -2.4230 0.4096 5.4177 H 1 noname 0.0394 41 H18 -3.7902 -1.7912 2.8869 H 1 noname 0.0394 42 H19 -2.6927 -3.1431 3.2560 H 1 noname 0.0394 43 H20 3.3779 2.0330 -1.4111 H 1 noname 0.0635 44 H21 -2.1479 2.9723 -0.6357 H 1 noname 0.0635 45 H22 -4.2038 -0.2699 1.0958 H 1 noname 0.0623 46 H23 4.6365 -1.8048 -0.2405 H 1 noname 0.0623 47 H24 5.1465 0.4122 -1.0915 H 1 noname 0.0623 48 H25 -4.1974 2.0128 0.2722 H 1 noname 0.0623 @BOND 1 1 12 1 2 1 13 1 3 2 6 1 4 2 8 1 5 2 9 1 6 5 3 1 7 3 10 1 8 3 11 1 9 4 7 1 10 4 16 1 11 4 17 1 12 5 6 1 13 5 7 1 14 5 24 1 15 6 25 1 16 6 26 1 17 7 27 1 18 7 28 1 19 8 12 1 20 8 15 2 21 9 13 1 22 9 14 2 23 10 29 1 24 10 30 1 25 10 31 1 26 11 32 1 27 11 33 1 28 11 34 1 29 12 18 2 30 13 19 2 31 14 20 1 32 14 36 1 33 15 21 1 34 15 35 1 35 16 38 1 36 16 39 1 37 16 40 1 38 17 37 1 39 17 41 1 40 17 42 1 41 18 23 1 42 18 43 1 43 19 22 1 44 19 44 1 45 20 22 2 46 20 45 1 47 21 23 2 48 21 46 1 49 22 48 1 50 23 47 1 @SUBSTRUCTURE 1 noname 1