@MOLECULE 76962901 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 1.2259 -0.6226 0.7594 O.3 1 noname -0.3660 2 O2 -2.2677 3.3417 -1.2393 O.3 1 noname -0.2019 3 O3 -3.5127 3.7742 0.5870 O.2 1 noname -0.2504 4 O4 -3.4748 7.2950 -2.3348 O.3 1 noname -0.2063 5 O5 -3.3167 9.2903 -3.3674 O.2 1 noname -0.2542 6 N1 1.1431 1.4497 -0.9184 N.3 1 noname -0.2948 7 C1 0.0109 -0.4298 0.0151 C.3 1 noname 0.1014 8 C2 0.4224 0.5044 1.1487 C.3 1 noname 0.1014 9 C3 0.1274 0.4248 -1.2749 C.3 1 noname 0.0411 10 C4 0.7569 1.8536 0.4589 C.3 1 noname 0.0411 11 C5 -1.2105 1.1720 -1.6439 C.3 1 noname -0.0077 12 C6 -0.4852 2.8183 0.3538 C.3 1 noname -0.0077 13 C7 -1.6226 2.2606 -0.5825 C.3 1 noname 0.0705 14 C8 2.4687 0.8337 -0.8920 C.3 1 noname -0.0125 15 C9 -3.2089 4.0604 -0.5913 C.2 1 noname 0.1460 16 C10 -3.8721 5.1721 -1.2666 C.3 1 noname 0.0941 17 C11 -2.8298 6.2138 -1.6780 C.3 1 noname 0.0727 18 C12 -4.8404 5.7837 -0.3611 C.2 1 noname -0.0484 19 C13 -6.1866 5.8210 -0.7052 C.2 1 noname -0.0530 20 C14 -4.4161 6.3286 0.8452 C.2 1 noname -0.0530 21 C15 -7.1085 6.4033 0.1568 C.2 1 noname -0.0595 22 C16 -5.3379 6.9109 1.7073 C.2 1 noname -0.0595 23 C17 -2.7489 8.3385 -2.7892 C.2 1 noname 0.1402 24 C18 -6.6841 6.9483 1.3631 C.2 1 noname -0.0614 25 C19 -1.3006 8.3555 -2.6054 C.3 1 noname 0.0334 26 C20 -0.9060 9.5797 -1.7768 C.3 1 noname -0.0468 27 C21 0.6117 9.5975 -1.5841 C.3 1 noname -0.0649 28 H1 -0.8242 -1.0860 0.2604 H 1 noname 0.0648 29 H2 -0.2424 0.4116 2.0075 H 1 noname 0.0648 30 H3 0.3979 -0.1978 -2.1278 H 1 noname 0.0496 31 H4 1.5356 2.3849 1.0061 H 1 noname 0.0496 32 H5 -2.0155 0.4447 -1.7499 H 1 noname 0.0310 33 H6 -1.0232 1.6990 -2.5795 H 1 noname 0.0310 34 H7 -0.8902 2.9990 1.3495 H 1 noname 0.0310 35 H8 -0.1242 3.7397 -0.1033 H 1 noname 0.0310 36 H9 -2.3159 1.7525 0.0879 H 1 noname 0.0610 37 H10 3.2136 1.5853 -0.6306 H 1 noname 0.0394 38 H11 2.4833 0.0346 -0.1508 H 1 noname 0.0394 39 H12 2.6976 0.4218 -1.8749 H 1 noname 0.0394 40 H13 -4.3869 4.8032 -2.1537 H 1 noname 0.0483 41 H14 -2.3150 6.5827 -0.7908 H 1 noname 0.0585 42 H15 -2.1069 5.7572 -2.3540 H 1 noname 0.0585 43 H16 -6.4980 5.4211 -1.5904 H 1 noname 0.0625 44 H17 -3.4282 6.3012 1.0977 H 1 noname 0.0625 45 H18 -8.0963 6.4307 -0.0957 H 1 noname 0.0622 46 H19 -5.0265 7.3108 2.5925 H 1 noname 0.0622 47 H20 -7.3606 7.3756 1.9957 H 1 noname 0.0622 48 H21 -0.9897 7.4493 -2.0854 H 1 noname 0.0372 49 H22 -0.8114 8.4022 -3.5783 H 1 noname 0.0372 50 H23 -1.3952 9.5330 -0.8039 H 1 noname 0.0269 51 H24 -1.2169 10.4859 -2.2967 H 1 noname 0.0269 52 H25 0.8929 10.4696 -0.9939 H 1 noname 0.0230 53 H26 0.9226 8.6913 -1.0642 H 1 noname 0.0230 54 H27 1.1010 9.6441 -2.5571 H 1 noname 0.0230 @BOND 1 7 1 1 2 8 1 1 3 2 13 1 4 2 15 1 5 3 15 2 6 4 17 1 7 4 23 1 8 5 23 2 9 6 9 1 10 6 10 1 11 6 14 1 12 7 8 1 13 7 9 1 14 7 28 1 15 8 10 1 16 8 29 1 17 9 11 1 18 9 30 1 19 10 12 1 20 10 31 1 21 11 13 1 22 11 32 1 23 11 33 1 24 12 13 1 25 12 34 1 26 12 35 1 27 13 36 1 28 14 37 1 29 14 38 1 30 14 39 1 31 16 15 1 32 16 17 1 33 16 18 1 34 16 40 1 35 17 41 1 36 17 42 1 37 18 19 2 38 18 20 1 39 19 21 1 40 19 43 1 41 20 22 2 42 20 44 1 43 21 24 2 44 21 45 1 45 22 24 1 46 22 46 1 47 23 25 1 48 24 47 1 49 25 26 1 50 25 48 1 51 25 49 1 52 26 27 1 53 26 50 1 54 26 51 1 55 27 52 1 56 27 53 1 57 27 54 1 @SUBSTRUCTURE 1 noname 1