@MOLECULE 76961508 52 52 1 SMALL USER_CHARGES @ATOM 1 O1 1.0826 1.0215 -3.4309 O.3 1 noname -0.3783 2 O2 0.3348 2.5720 2.8436 O.3 1 noname -0.3949 3 N1 1.7647 2.0801 -0.6980 N.3 1 noname -0.2935 4 C1 2.5651 0.9643 -1.3687 C.3 1 noname 0.0332 5 C2 5.9736 1.0940 2.4132 C.3 1 noname -0.0414 6 C3 4.1053 0.9993 -1.0765 C.3 1 noname -0.0353 7 C4 5.8130 1.0855 0.8467 C.3 1 noname -0.0504 8 C5 4.3516 1.0231 0.4353 C.3 1 noname -0.0514 9 C6 2.4229 0.9057 -2.9319 C.3 1 noname 0.0623 10 C7 7.5042 1.1282 2.7401 C.3 1 noname -0.0507 11 C8 5.2089 2.2969 3.1033 C.3 1 noname -0.0507 12 C9 0.8189 2.7891 -1.6355 C.3 1 noname 0.0222 13 C10 1.2239 1.7718 0.6834 C.3 1 noname 0.0220 14 C11 0.1678 1.8014 -2.6373 C.3 1 noname 0.0595 15 C12 8.3222 -0.0694 2.1653 C.3 1 noname -0.0559 16 C13 5.3035 2.3421 4.6606 C.3 1 noname -0.0559 17 C14 0.6078 2.9328 1.4756 C.3 1 noname 0.0559 18 C15 4.5221 3.5021 5.3197 C.3 1 noname -0.0654 19 C16 9.8196 -0.0422 2.5348 C.3 1 noname -0.0654 20 H1 2.2116 -0.0084 -1.0125 H 1 noname 0.0491 21 H2 5.5452 0.1615 2.8139 H 1 noname 0.0302 22 H3 4.5414 1.9251 -1.4701 H 1 noname 0.0283 23 H4 4.6369 0.1474 -1.5228 H 1 noname 0.0283 24 H5 6.2585 1.9973 0.4305 H 1 noname 0.0269 25 H6 6.2713 0.2095 0.3736 H 1 noname 0.0269 26 H7 3.9244 1.9685 0.7490 H 1 noname 0.0267 27 H8 3.8806 0.1616 0.9323 H 1 noname 0.0267 28 H9 2.8168 -0.0532 -3.2828 H 1 noname 0.0582 29 H10 3.0407 1.6880 -3.3898 H 1 noname 0.0582 30 H11 7.6382 1.0905 3.8277 H 1 noname 0.0269 31 H12 7.8946 2.0935 2.3859 H 1 noname 0.0269 32 H13 4.1326 2.2287 2.8891 H 1 noname 0.0269 33 H14 5.5689 3.2323 2.6561 H 1 noname 0.0269 34 H15 -0.0246 3.2599 -1.1545 H 1 noname 0.0454 35 H16 1.3305 3.5894 -2.1912 H 1 noname 0.0454 36 H17 0.5051 0.9779 0.5716 H 1 noname 0.0454 37 H18 2.0053 1.4277 1.3647 H 1 noname 0.0454 38 H19 -0.4309 1.0927 -2.0751 H 1 noname 0.0579 39 H20 -0.4671 2.3564 -3.3123 H 1 noname 0.0579 40 H21 7.8558 -0.9902 2.5369 H 1 noname 0.0264 41 H22 4.9276 1.3820 5.0348 H 1 noname 0.0264 42 H23 6.3396 2.4651 4.9828 H 1 noname 0.0264 43 H24 8.3007 -0.0832 1.0729 H 1 noname 0.0264 44 H25 -0.2656 3.3303 0.9802 H 1 noname 0.0576 45 H26 1.3606 3.7195 1.5241 H 1 noname 0.0576 46 H27 10.3175 -0.9076 2.0976 H 1 noname 0.0230 47 H28 4.6448 3.4543 6.4017 H 1 noname 0.0230 48 H29 3.4646 3.4159 5.0698 H 1 noname 0.0230 49 H30 4.9059 4.4538 4.9522 H 1 noname 0.0230 50 H31 9.9269 -0.0707 3.6192 H 1 noname 0.0230 51 H32 10.2726 0.8710 2.1488 H 1 noname 0.0230 52 H33 -0.0564 3.3388 3.3119 H 1 noname 0.2100 @BOND 1 1 9 1 2 1 14 1 3 2 17 1 4 2 52 1 5 3 4 1 6 3 12 1 7 3 13 1 8 4 6 1 9 4 9 1 10 4 20 1 11 5 7 1 12 5 10 1 13 5 11 1 14 5 21 1 15 6 8 1 16 6 22 1 17 6 23 1 18 7 8 1 19 7 24 1 20 7 25 1 21 8 26 1 22 8 27 1 23 9 28 1 24 9 29 1 25 10 15 1 26 10 30 1 27 10 31 1 28 11 16 1 29 11 32 1 30 11 33 1 31 12 14 1 32 12 34 1 33 12 35 1 34 13 17 1 35 13 36 1 36 13 37 1 37 14 38 1 38 14 39 1 39 15 19 1 40 15 40 1 41 15 43 1 42 16 18 1 43 16 41 1 44 16 42 1 45 17 44 1 46 17 45 1 47 18 47 1 48 18 48 1 49 18 49 1 50 19 46 1 51 19 50 1 52 19 51 1 @SUBSTRUCTURE 1 noname 1