@MOLECULE 71586909 50 52 1 SMALL USER_CHARGES @ATOM 1 O1 -6.5631 0.9083 0.8594 O.3 1 noname -0.3409 2 O2 -6.6305 3.6786 2.7432 O.3 1 noname -0.3874 3 O3 -6.7448 1.5497 4.9791 O.3 1 noname -0.3873 4 O4 -5.6403 -1.1989 1.1086 O.3 1 noname -0.2494 5 O5 -7.8337 -0.8786 3.7583 O.3 1 noname -0.3849 6 O6 -3.7807 1.2190 -0.1103 O.3 1 noname -0.2056 7 O7 -1.6881 0.6074 0.5887 O.2 1 noname -0.2583 8 O8 -3.6279 -0.5962 3.4712 O.3 1 noname -0.3914 9 C1 -6.0129 2.3945 2.8136 C.3 1 noname 0.1112 10 C2 -6.9523 1.4024 3.5686 C.3 1 noname 0.1134 11 C3 -5.6592 1.9402 1.3536 C.3 1 noname 0.1133 12 C4 -6.7801 -0.0955 3.1825 C.3 1 noname 0.1338 13 C5 -6.6790 -0.3193 1.6239 C.3 1 noname 0.1922 14 C6 -4.1661 1.6403 1.1892 C.3 1 noname 0.0858 15 C7 -5.6157 -2.4412 1.6832 C.2 1 noname 0.0133 16 C8 -4.6775 -2.7195 2.7171 C.2 1 noname -0.0107 17 C9 -6.5150 -3.4495 1.2471 C.2 1 noname -0.0243 18 C10 -2.5221 0.7418 -0.3538 C.2 1 noname 0.0877 19 C11 -4.8346 -3.9230 3.4407 C.2 1 noname -0.0392 20 C12 -3.4628 -1.8935 2.9871 C.3 1 noname 0.0708 21 C13 -6.6148 -4.6587 1.9580 C.2 1 noname -0.0503 22 C14 -2.2103 0.4393 -1.6672 C.2 1 noname -0.0033 23 C15 -5.7971 -4.8767 3.0780 C.2 1 noname -0.0672 24 C16 -0.9132 -0.0003 -1.9944 C.2 1 noname -0.0060 25 C17 -3.1728 0.5992 -2.7071 C.2 1 noname -0.0060 26 C18 -0.5727 -0.2848 -3.3188 C.2 1 noname -0.0428 27 C19 -2.8284 0.3136 -4.0307 C.2 1 noname -0.0428 28 C20 -1.5315 -0.1302 -4.3405 C.2 1 noname -0.0355 29 H1 -5.0887 2.5313 3.3990 H 1 noname 0.0657 30 H2 -7.9821 1.6735 3.3349 H 1 noname 0.0658 31 H3 -5.7939 2.7936 0.6664 H 1 noname 0.0657 32 H4 -5.9183 -0.4549 3.7156 H 1 noname 0.0682 33 H5 -7.6395 -0.7301 1.2988 H 1 noname 0.0956 34 H6 -3.9018 0.8449 1.8160 H 1 noname 0.0601 35 H7 -3.5398 2.4967 1.5499 H 1 noname 0.0601 36 H8 -6.7757 3.9581 3.6669 H 1 noname 0.2106 37 H9 -6.9298 2.4897 5.1920 H 1 noname 0.2106 38 H10 -7.6502 -1.8158 3.5212 H 1 noname 0.2108 39 H11 -7.1090 -3.3081 0.4222 H 1 noname 0.0650 40 H12 -4.2218 -4.1254 4.2312 H 1 noname 0.0627 41 H13 -2.8304 -2.3482 3.7476 H 1 noname 0.0615 42 H14 -2.9161 -1.8023 2.0529 H 1 noname 0.0615 43 H15 -7.2868 -5.3770 1.6731 H 1 noname 0.0623 44 H16 -5.8875 -5.7364 3.6247 H 1 noname 0.0622 45 H17 -0.1995 -0.1145 -1.2671 H 1 noname 0.0631 46 H18 -4.1261 0.9267 -2.5084 H 1 noname 0.0631 47 H19 -4.3590 -0.3242 2.9078 H 1 noname 0.2105 48 H20 0.3689 -0.6053 -3.5347 H 1 noname 0.0622 49 H21 -3.5243 0.4267 -4.7713 H 1 noname 0.0622 50 H22 -1.2794 -0.3415 -5.3021 H 1 noname 0.0622 @BOND 1 1 11 1 2 1 13 1 3 9 2 1 4 2 36 1 5 10 3 1 6 3 37 1 7 13 4 1 8 4 15 1 9 12 5 1 10 5 38 1 11 6 14 1 12 6 18 1 13 7 18 2 14 8 20 1 15 8 47 1 16 9 10 1 17 9 11 1 18 9 29 1 19 10 12 1 20 10 30 1 21 11 14 1 22 11 31 1 23 12 13 1 24 12 32 1 25 13 33 1 26 14 34 1 27 14 35 1 28 15 16 1 29 15 17 2 30 16 19 2 31 16 20 1 32 17 21 1 33 17 39 1 34 18 22 1 35 19 23 1 36 19 40 1 37 20 41 1 38 20 42 1 39 21 23 2 40 21 43 1 41 22 24 2 42 22 25 1 43 23 44 1 44 24 26 1 45 24 45 1 46 25 27 2 47 25 46 1 48 26 28 2 49 26 48 1 50 27 28 1 51 27 49 1 52 28 50 1 @SUBSTRUCTURE 1 noname 1