@MOLECULE 91936925 53 55 1 SMALL USER_CHARGES @ATOM 1 O1 0.2287 1.2890 1.3036 O.3 1 noname -0.2644 2 O2 -2.1507 -2.3773 -0.8890 O.3 1 noname -0.2826 3 C1 -0.1657 -1.6136 1.1377 C.3 1 noname 0.0131 4 C2 0.8098 -1.0168 2.0913 C.2 1 noname -0.0513 5 C3 -1.0476 -2.6786 1.8836 C.3 1 noname -0.0394 6 C4 -0.2571 -3.6210 2.8717 C.3 1 noname -0.0399 7 C5 1.1187 0.4407 2.1052 C.3 1 noname 0.0909 8 C6 1.2498 -3.2576 3.0186 C.3 1 noname -0.0320 9 C7 -0.9765 -0.6234 0.3662 C.2 1 noname -0.0025 10 C8 1.4654 -1.8462 2.9307 C.2 1 noname -0.0651 11 C9 -0.7605 0.7611 0.5048 C.2 1 noname 0.0138 12 C10 -1.0117 -3.6458 4.2232 C.3 1 noname -0.0622 13 C11 2.5797 0.6458 1.5845 C.3 1 noname -0.0316 14 C12 1.0846 1.0416 3.5596 C.3 1 noname -0.0316 15 C13 -1.9637 -1.0659 -0.5799 C.2 1 noname 0.0122 16 C14 -1.5591 1.6743 -0.2252 C.2 1 noname -0.0440 17 C15 -2.5731 1.2331 -1.1000 C.2 1 noname -0.0383 18 C16 -2.7677 -0.1566 -1.2671 C.2 1 noname -0.0453 19 C17 -3.4361 2.1824 -1.8201 C.3 1 noname 0.0093 20 C18 -4.6793 2.5017 -0.9524 C.3 1 noname -0.0492 21 C19 -5.6082 3.4999 -1.6713 C.3 1 noname -0.0532 22 C20 -6.8447 3.8343 -0.8347 C.3 1 noname -0.0561 23 C21 -7.7114 4.8219 -1.6056 C.3 1 noname -0.0654 24 H1 0.4304 -2.1196 0.3722 H 1 noname 0.0401 25 H2 -1.5107 -3.3476 1.1725 H 1 noname 0.0279 26 H3 -1.8538 -2.1156 2.3885 H 1 noname 0.0279 27 H4 -0.2518 -4.6520 2.4812 H 1 noname 0.0303 28 H5 1.8353 -3.7167 2.2155 H 1 noname 0.0312 29 H6 1.6054 -3.6156 3.9895 H 1 noname 0.0312 30 H7 2.1599 -1.5051 3.5384 H 1 noname 0.0576 31 H8 -0.4950 -4.3011 4.9165 H 1 noname 0.0233 32 H9 -2.0261 -4.0149 4.0562 H 1 noname 0.0233 33 H10 -1.0552 -2.6298 4.6280 H 1 noname 0.0233 34 H11 1.7562 0.5072 4.2414 H 1 noname 0.0263 35 H12 0.0673 0.9939 3.9589 H 1 noname 0.0263 36 H13 1.4289 2.0838 3.5556 H 1 noname 0.0263 37 H14 3.2794 0.0370 2.1647 H 1 noname 0.0263 38 H15 2.6764 0.3771 0.5318 H 1 noname 0.0263 39 H16 2.8951 1.6824 1.7074 H 1 noname 0.0263 40 H17 -1.3979 2.6759 -0.1191 H 1 noname 0.0653 41 H18 -3.4846 -0.5068 -1.9061 H 1 noname 0.0653 42 H19 -3.7438 1.7561 -2.7845 H 1 noname 0.0316 43 H20 -2.8745 3.0989 -2.0380 H 1 noname 0.0316 44 H21 -5.2266 1.5719 -0.7519 H 1 noname 0.0270 45 H22 -4.3494 2.9300 0.0018 H 1 noname 0.0270 46 H23 -2.7076 -2.7480 -0.1797 H 1 noname 0.2182 47 H24 -5.9194 3.0818 -2.6287 H 1 noname 0.0266 48 H25 -5.0752 4.4266 -1.8840 H 1 noname 0.0266 49 H26 -7.4125 2.9234 -0.6453 H 1 noname 0.0264 50 H27 -6.5370 4.2672 0.1171 H 1 noname 0.0264 51 H28 -8.5955 5.0662 -1.0168 H 1 noname 0.0230 52 H29 -8.0171 4.3754 -2.5519 H 1 noname 0.0230 53 H30 -7.1418 5.7306 -1.7999 H 1 noname 0.0230 @BOND 1 1 7 1 2 1 11 1 3 2 15 1 4 2 46 1 5 3 4 1 6 3 5 1 7 3 9 1 8 3 24 1 9 4 7 1 10 4 10 2 11 5 6 1 12 5 25 1 13 5 26 1 14 6 8 1 15 6 12 1 16 6 27 1 17 7 13 1 18 7 14 1 19 8 10 1 20 8 28 1 21 8 29 1 22 9 11 1 23 9 15 2 24 10 30 1 25 11 16 2 26 12 31 1 27 12 32 1 28 12 33 1 29 13 37 1 30 13 38 1 31 13 39 1 32 14 34 1 33 14 35 1 34 14 36 1 35 15 18 1 36 16 17 1 37 16 40 1 38 17 18 2 39 17 19 1 40 18 41 1 41 19 20 1 42 19 42 1 43 19 43 1 44 20 21 1 45 20 44 1 46 20 45 1 47 21 22 1 48 21 47 1 49 21 48 1 50 22 23 1 51 22 49 1 52 22 50 1 53 23 51 1 54 23 52 1 55 23 53 1 @SUBSTRUCTURE 1 noname 1