@MOLECULE 67833251 47 49 1 SMALL USER_CHARGES @ATOM 1 O1 0.4080 -2.3506 2.7778 O.3 1 noname -0.2751 2 N1 0.7226 -6.1566 3.6713 N.3 1 noname -0.2958 3 C1 -0.5773 -5.3647 3.4672 C.3 1 noname 0.0415 4 C2 1.9708 -5.5861 3.0031 C.3 1 noname -0.0012 5 C3 0.9080 -6.6822 5.0791 C.3 1 noname -0.0012 6 C4 3.3243 -5.5805 3.7721 C.3 1 noname -0.0403 7 C5 1.7760 -5.7604 5.9777 C.3 1 noname -0.0403 8 C6 3.1607 -5.4635 5.3229 C.3 1 noname -0.0509 9 C7 -1.9847 -5.9855 3.8494 C.3 1 noname 0.0174 10 C8 -0.6447 -4.6524 2.1250 C.2 1 noname -0.0176 11 C9 -3.1149 -4.9901 3.8732 C.2 1 noname -0.0565 12 C10 -0.1491 -3.3117 1.9286 C.2 1 noname 0.0087 13 C11 -1.3359 -5.2722 1.0423 C.2 1 noname -0.0426 14 C12 -4.3983 -5.4398 4.2509 C.2 1 noname -0.0628 15 C13 -2.9968 -3.6170 3.5163 C.2 1 noname -0.0628 16 C14 -0.3215 -2.7259 0.6492 C.2 1 noname -0.0286 17 C15 -1.4874 -4.6542 -0.2005 C.2 1 noname -0.0703 18 C16 -0.9625 -3.3785 -0.4154 C.2 1 noname -0.0516 19 C17 -5.5149 -4.5800 4.1185 C.2 1 noname -0.0627 20 C18 -4.1017 -2.7908 3.2462 C.2 1 noname -0.0627 21 C19 -5.3669 -3.2745 3.5851 C.2 1 noname -0.0677 22 C20 0.8551 -2.5191 4.1434 C.3 1 noname 0.0423 23 H1 -0.5819 -4.6363 4.2675 H 1 noname 0.0522 24 H2 1.7588 -4.5829 2.6335 H 1 noname 0.0430 25 H3 2.1062 -6.1135 2.0589 H 1 noname 0.0430 26 H4 -0.0672 -6.8287 5.5436 H 1 noname 0.0430 27 H5 1.4854 -7.6024 4.9901 H 1 noname 0.0430 28 H6 3.8819 -6.4860 3.5329 H 1 noname 0.0279 29 H7 3.9543 -4.7702 3.4051 H 1 noname 0.0279 30 H8 1.2486 -4.8227 6.1531 H 1 noname 0.0279 31 H9 1.9119 -6.2051 6.9635 H 1 noname 0.0279 32 H10 3.5172 -4.4878 5.6533 H 1 noname 0.0267 33 H11 3.8661 -6.1925 5.7218 H 1 noname 0.0267 34 H12 -2.2258 -6.7926 3.1575 H 1 noname 0.0335 35 H13 -1.9423 -6.4839 4.8179 H 1 noname 0.0335 36 H14 -1.7438 -6.2107 1.1410 H 1 noname 0.0627 37 H15 -4.5393 -6.3954 4.6461 H 1 noname 0.0625 38 H16 -2.1074 -3.1264 3.4294 H 1 noname 0.0625 39 H17 0.0030 -1.7683 0.4808 H 1 noname 0.0650 40 H18 -2.0121 -5.1169 -0.9512 H 1 noname 0.0622 41 H19 -1.1070 -2.8988 -1.3144 H 1 noname 0.0623 42 H20 -6.4437 -4.9024 4.4206 H 1 noname 0.0622 43 H21 -3.9692 -1.8607 2.8373 H 1 noname 0.0622 44 H22 -6.1740 -2.6415 3.4874 H 1 noname 0.0622 45 H23 1.2386 -1.5708 4.5198 H 1 noname 0.0535 46 H24 0.0185 -2.8439 4.7621 H 1 noname 0.0535 47 H25 1.6449 -3.2696 4.1771 H 1 noname 0.0535 @BOND 1 1 12 1 2 1 22 1 3 2 3 1 4 2 4 1 5 2 5 1 6 3 9 1 7 3 10 1 8 3 23 1 9 4 6 1 10 4 24 1 11 4 25 1 12 5 7 1 13 5 26 1 14 5 27 1 15 6 8 1 16 6 28 1 17 6 29 1 18 7 8 1 19 7 30 1 20 7 31 1 21 8 32 1 22 8 33 1 23 9 11 1 24 9 34 1 25 9 35 1 26 10 12 1 27 10 13 2 28 11 14 2 29 11 15 1 30 12 16 2 31 13 17 1 32 13 36 1 33 14 19 1 34 14 37 1 35 15 20 2 36 15 38 1 37 16 18 1 38 16 39 1 39 17 18 2 40 17 40 1 41 18 41 1 42 19 21 2 43 19 42 1 44 20 21 1 45 20 43 1 46 21 44 1 47 22 45 1 48 22 46 1 49 22 47 1 @SUBSTRUCTURE 1 noname 1