@MOLECULE 50315448 44 48 1 SMALL USER_CHARGES @ATOM 1 O1 2.0498 -1.5539 -0.1607 O.2 1 noname -0.2792 2 C1 1.4549 -0.4585 -0.2552 C.2 1 noname 0.1082 3 C2 0.3648 0.1100 0.5131 C.2 1 noname 0.0287 4 C3 1.6314 0.6469 -1.1632 C.2 1 noname 0.0597 5 C4 -0.3131 -0.4250 1.6440 C.2 1 noname 0.0574 6 C5 0.0071 1.3527 -0.0500 C.2 1 noname 0.0608 7 O2 0.7777 1.6773 -1.0940 O.3 1 noname -0.1810 8 C6 2.6664 0.6670 -2.0055 C.2 1 noname 0.0260 9 O3 0.0431 -1.6049 2.1948 O.3 1 noname -0.2747 10 C7 -1.3918 0.3548 2.1653 C.2 1 noname 0.0003 11 C8 -1.0653 2.1387 0.4554 C.2 1 noname 0.0030 12 C9 3.1310 1.7520 -2.7319 C.2 1 noname -0.0277 13 C10 -1.7634 1.6081 1.5796 C.2 1 noname 0.0353 14 C11 4.1816 1.7227 -3.6317 C.2 1 noname -0.0175 15 C12 2.8397 3.1142 -2.5277 C.2 1 noname -0.0978 16 O4 -2.7967 2.3014 2.1031 O.3 1 noname -0.2805 17 C13 4.4589 3.0718 -3.9672 C.2 1 noname -0.0893 18 C14 4.9896 0.6458 -4.0969 C.2 1 noname 0.0027 19 N1 3.6389 3.8835 -3.2909 N.3 1 noname -0.0704 20 C15 5.5621 3.4399 -4.7859 C.2 1 noname -0.0308 21 C16 6.0908 1.0069 -4.9230 C.2 1 noname 0.0136 22 C17 6.3848 2.3658 -5.2334 C.2 1 noname -0.0098 23 O5 6.8793 0.0338 -5.4269 O.3 1 noname -0.2039 24 C18 7.8892 -0.2175 -4.5670 C.2 1 noname 0.0034 25 C19 8.8364 -1.1880 -4.8719 C.2 1 noname -0.0242 26 C20 7.9817 0.4943 -3.3766 C.2 1 noname -0.0242 27 C21 9.8763 -1.4467 -3.9865 C.2 1 noname -0.0507 28 C22 9.0216 0.2356 -2.4912 C.2 1 noname -0.0507 29 C23 9.9688 -0.7349 -2.7962 C.2 1 noname -0.0681 30 H1 3.1788 -0.2894 -2.1095 H 1 noname 0.0658 31 H2 0.0209 -1.5311 3.1517 H 1 noname 0.2182 32 H3 -1.9438 -0.0148 3.0294 H 1 noname 0.0677 33 H4 -1.3368 3.0941 0.0065 H 1 noname 0.0678 34 H5 2.0844 3.5247 -1.8575 H 1 noname 0.0795 35 H6 -2.7502 2.2702 3.0615 H 1 noname 0.2181 36 H7 4.7781 -0.3913 -3.8367 H 1 noname 0.0657 37 H8 3.6257 4.8919 -3.3464 H 1 noname 0.1522 38 H9 5.7640 4.4772 -5.0530 H 1 noname 0.0643 39 H10 7.2673 2.5910 -5.8322 H 1 noname 0.0650 40 H11 8.7638 -1.7461 -5.8054 H 1 noname 0.0650 41 H12 7.2389 1.2553 -3.1375 H 1 noname 0.0650 42 H13 10.6191 -2.2077 -4.2257 H 1 noname 0.0623 43 H14 9.0942 0.7937 -1.5578 H 1 noname 0.0623 44 H15 10.7842 -0.9378 -2.1019 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 2 11 6 7 1 12 8 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 12 15 2 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 17 20 1 22 17 19 1 23 18 21 2 24 20 22 2 25 21 23 1 26 21 22 1 27 23 24 1 28 24 25 2 29 24 26 1 30 25 27 1 31 26 28 2 32 27 29 2 33 28 29 1 34 8 30 1 35 9 31 1 36 10 32 1 37 11 33 1 38 15 34 1 39 16 35 1 40 18 36 1 41 19 37 1 42 20 38 1 43 22 39 1 44 25 40 1 45 26 41 1 46 27 42 1 47 28 43 1 48 29 44 1 @SUBSTRUCTURE 1 noname 1