@MOLECULE 76962249 45 49 1 SMALL USER_CHARGES @ATOM 1 O1 1.2703 0.5581 -0.0724 O.3 1 noname -0.2591 2 O2 3.0551 1.8379 -3.0702 O.3 1 noname -0.3902 3 O3 0.5956 -0.8167 2.4561 O.3 1 noname -0.2680 4 N1 -0.0959 -2.5350 -4.0812 N.3 1 noname -0.3026 5 C1 1.0119 -0.5418 -2.2565 C.3 1 noname 0.0547 6 C2 1.9455 -1.1349 -3.3858 C.3 1 noname -0.0128 7 C3 1.5081 0.7433 -1.5020 C.3 1 noname 0.1003 8 C4 1.3563 -2.5677 -3.7068 C.3 1 noname 0.0171 9 C5 -0.4870 -0.4032 -2.7141 C.3 1 noname -0.0276 10 C6 1.0582 -1.4589 -1.1234 C.2 1 noname -0.0147 11 C7 3.4763 -1.1244 -3.0687 C.3 1 noname -0.0454 12 C8 2.9891 1.1104 -1.8441 C.3 1 noname 0.0817 13 C9 1.4119 -3.5456 -2.4794 C.3 1 noname 0.0161 14 C10 3.9264 -0.1191 -1.9738 C.3 1 noname -0.0240 15 C11 -0.8885 -1.2815 -3.9226 C.3 1 noname -0.0008 16 C12 1.1880 -2.8790 -1.1764 C.2 1 noname -0.0557 17 C13 1.0073 -0.7616 0.0883 C.2 1 noname 0.0258 18 C14 -0.2603 -3.0468 -5.4407 C.3 1 noname -0.0130 19 C15 1.0869 -3.5968 0.0529 C.2 1 noname -0.0636 20 C16 0.8096 -1.4806 1.3003 C.2 1 noname 0.0193 21 C17 0.8388 -2.9119 1.2871 C.2 1 noname -0.0273 22 C18 -0.7981 -0.6087 2.6315 C.3 1 noname 0.0424 23 H1 1.8431 -0.5089 -4.2740 H 1 noname 0.0329 24 H2 0.9161 1.6179 -1.7817 H 1 noname 0.0645 25 H3 1.9058 -3.0286 -4.5342 H 1 noname 0.0473 26 H4 -1.1452 -0.6200 -1.8727 H 1 noname 0.0290 27 H5 -0.6710 0.6267 -3.0199 H 1 noname 0.0290 28 H6 3.7973 -2.1290 -2.7937 H 1 noname 0.0271 29 H7 3.9702 -0.8681 -4.0060 H 1 noname 0.0271 30 H8 3.3704 1.7816 -1.0736 H 1 noname 0.0628 31 H9 0.6762 -4.3386 -2.6130 H 1 noname 0.0332 32 H10 2.3823 -4.0374 -2.4119 H 1 noname 0.0332 33 H11 3.9888 -0.6314 -1.0138 H 1 noname 0.0294 34 H12 4.9374 0.2118 -2.2114 H 1 noname 0.0294 35 H13 -1.9483 -1.5278 -3.8566 H 1 noname 0.0430 36 H14 -0.7073 -0.6984 -4.8254 H 1 noname 0.0430 37 H15 -1.3155 -3.0230 -5.7128 H 1 noname 0.0394 38 H16 0.1044 -4.0729 -5.4893 H 1 noname 0.0394 39 H17 0.3077 -2.4262 -6.1338 H 1 noname 0.0394 40 H18 1.1928 -4.6113 0.0532 H 1 noname 0.0626 41 H19 2.5337 2.6637 -2.9886 H 1 noname 0.2105 42 H20 0.6846 -3.4386 2.1469 H 1 noname 0.0651 43 H21 -0.9708 -0.0727 3.5648 H 1 noname 0.0535 44 H22 -1.3076 -1.5717 2.6659 H 1 noname 0.0535 45 H23 -1.1856 -0.0221 1.7985 H 1 noname 0.0535 @BOND 1 1 7 1 2 1 17 1 3 12 2 1 4 2 41 1 5 3 20 1 6 3 22 1 7 4 8 1 8 4 15 1 9 4 18 1 10 5 6 1 11 5 7 1 12 5 9 1 13 5 10 1 14 6 8 1 15 6 11 1 16 6 23 1 17 7 12 1 18 7 24 1 19 8 13 1 20 8 25 1 21 9 15 1 22 9 26 1 23 9 27 1 24 10 16 2 25 10 17 1 26 11 14 1 27 11 28 1 28 11 29 1 29 12 14 1 30 12 30 1 31 13 16 1 32 13 31 1 33 13 32 1 34 14 33 1 35 14 34 1 36 15 35 1 37 15 36 1 38 16 19 1 39 17 20 2 40 18 37 1 41 18 38 1 42 18 39 1 43 19 21 2 44 19 40 1 45 20 21 1 46 21 42 1 47 22 43 1 48 22 44 1 49 22 45 1 @SUBSTRUCTURE 1 noname 1