@MOLECULE 101649339 62 65 1 SMALL USER_CHARGES @ATOM 1 O1 -8.9164 -1.7371 10.5095 O.3 1 noname -0.3659 2 O2 -8.8679 0.7082 13.2352 O.3 1 noname -0.3668 3 O3 -5.8507 -1.4280 10.8667 O.3 1 noname -0.2066 4 O4 -6.3407 3.1179 9.5683 O.3 1 noname -0.3955 5 O5 -4.3542 -2.5065 9.7674 O.2 1 noname -0.2607 6 O6 -2.1504 -1.1865 4.7107 O.3 1 noname -0.3862 7 O7 -4.6737 -0.0274 3.8974 O.3 1 noname -0.3902 8 C1 -7.5534 0.4197 10.6650 C.3 1 noname 0.0390 9 C2 -8.7009 -0.4929 11.1894 C.3 1 noname 0.1263 10 C3 -7.8217 1.9286 11.2340 C.3 1 noname 0.0344 11 C4 -8.5237 -0.5843 12.6973 C.3 1 noname 0.0928 12 C5 -6.4635 -0.3284 11.5365 C.3 1 noname 0.0792 13 C6 -10.0097 -0.8054 10.5313 C.3 1 noname 0.0800 14 C7 -7.0465 -0.9325 12.8118 C.3 1 noname 0.0041 15 C8 -8.0904 1.8605 12.8064 C.3 1 noname 0.0850 16 C9 -7.3483 0.2424 9.1104 C.3 1 noname -0.0534 17 C10 -9.0290 2.6769 10.5490 C.3 1 noname -0.0381 18 C11 -6.5798 2.8706 10.9510 C.3 1 noname 0.0524 19 C12 -8.7945 2.9719 13.4329 C.2 1 noname -0.0627 20 C13 -9.5640 3.9456 11.3047 C.3 1 noname -0.0314 21 C14 -9.4921 3.9182 12.7686 C.2 1 noname -0.0682 22 C15 -4.7244 -1.3695 10.1542 C.2 1 noname 0.0955 23 C16 -10.1864 4.9717 13.5112 C.3 1 noname -0.0438 24 C17 -4.1146 -0.1434 9.8347 C.2 1 noname 0.0561 25 C18 -3.5333 0.1754 8.6745 C.2 1 noname -0.0216 26 C19 -3.4253 -0.7029 7.6828 C.2 1 noname -0.0532 27 C20 -3.4436 -0.3643 6.4018 C.2 1 noname -0.0563 28 C21 -3.3716 -1.4059 5.4061 C.3 1 noname 0.0981 29 C22 -4.6167 -1.3175 4.5022 C.3 1 noname 0.0808 30 C23 -4.5677 -2.3883 3.4013 C.3 1 noname -0.0361 31 H1 -9.1176 -1.3732 13.1441 H 1 noname 0.0636 32 H2 -5.7101 0.3458 11.9087 H 1 noname 0.0618 33 H3 -10.8300 -1.0540 11.2024 H 1 noname 0.0598 34 H4 -10.2412 -0.3419 9.5736 H 1 noname 0.0598 35 H5 -6.8945 -2.0123 12.8484 H 1 noname 0.0321 36 H6 -6.5861 -0.4902 13.6965 H 1 noname 0.0321 37 H7 -7.1224 1.8116 13.3221 H 1 noname 0.0655 38 H8 -6.4632 0.7547 8.7002 H 1 noname 0.0238 39 H9 -8.2393 0.5932 8.5606 H 1 noname 0.0238 40 H10 -7.1794 -0.8294 8.8607 H 1 noname 0.0238 41 H11 -9.8482 1.9862 10.4036 H 1 noname 0.0277 42 H12 -8.7626 3.0051 9.5415 H 1 noname 0.0277 43 H13 -6.7323 3.8660 11.3711 H 1 noname 0.0570 44 H14 -5.6523 2.4935 11.3806 H 1 noname 0.0570 45 H15 -8.7575 2.9856 14.4394 H 1 noname 0.0602 46 H16 -10.6045 4.0925 10.9864 H 1 noname 0.0312 47 H17 -9.0105 4.8348 10.9707 H 1 noname 0.0312 48 H18 -5.9895 2.2771 9.2276 H 1 noname 0.2100 49 H19 -10.6904 5.6380 12.8111 H 1 noname 0.0276 50 H20 -10.9218 4.5218 14.1781 H 1 noname 0.0276 51 H21 -9.4639 5.5397 14.0973 H 1 noname 0.0276 52 H22 -4.1439 0.6219 10.4673 H 1 noname 0.0686 53 H23 -3.1972 1.1059 8.5662 H 1 noname 0.0624 54 H24 -3.3418 -1.6649 7.8916 H 1 noname 0.0620 55 H25 -3.5175 0.5970 6.1650 H 1 noname 0.0603 56 H26 -3.3302 -2.4198 5.8555 H 1 noname 0.0672 57 H27 -5.5226 -1.4698 5.1046 H 1 noname 0.0627 58 H28 -1.4014 -1.2418 5.3404 H 1 noname 0.2110 59 H29 -4.5241 -3.3771 3.8579 H 1 noname 0.0258 60 H30 -5.4612 -2.3135 2.7815 H 1 noname 0.0258 61 H31 -3.6830 -2.2341 2.7836 H 1 noname 0.0258 62 H32 -5.4653 0.0292 3.3225 H 1 noname 0.2105 @BOND 1 9 1 1 2 1 13 1 3 2 11 1 4 2 15 1 5 12 3 1 6 3 22 1 7 4 18 1 8 4 48 1 9 5 22 2 10 28 6 1 11 6 58 1 12 29 7 1 13 7 62 1 14 8 9 1 15 8 10 1 16 8 12 1 17 8 16 1 18 9 11 1 19 9 13 1 20 10 15 1 21 10 17 1 22 10 18 1 23 11 14 1 24 11 31 1 25 12 14 1 26 12 32 1 27 13 33 1 28 13 34 1 29 14 35 1 30 14 36 1 31 15 19 1 32 15 37 1 33 16 38 1 34 16 39 1 35 16 40 1 36 17 20 1 37 17 41 1 38 17 42 1 39 18 43 1 40 18 44 1 41 19 21 2 42 19 45 1 43 20 21 1 44 20 46 1 45 20 47 1 46 21 23 1 47 22 24 1 48 23 49 1 49 23 50 1 50 23 51 1 51 24 25 2 52 24 52 1 53 25 26 1 54 25 53 1 55 26 27 2 56 26 54 1 57 27 28 1 58 27 55 1 59 28 29 1 60 28 56 1 61 29 30 1 62 29 57 1 63 30 59 1 64 30 60 1 65 30 61 1 @SUBSTRUCTURE 1 noname 1