@MOLECULE 71312510 62 66 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3623 -1.8039 0.1533 O.3 1 noname -0.3659 2 O2 -0.4679 0.5654 -2.5773 O.3 1 noname -0.3641 3 O3 -3.1882 0.1256 -2.8584 O.3 1 noname -0.3436 4 O4 0.0010 4.2044 0.3544 O.3 1 noname -0.3840 5 O5 -2.8495 3.2415 0.7803 O.3 1 noname -0.3954 6 O6 2.1321 1.8613 1.1622 O.2 1 noname -0.2898 7 O7 -3.5748 0.5355 -5.1036 O.3 1 noname -0.3413 8 O8 -1.8897 -2.6209 -4.2396 O.3 1 noname -0.3849 9 O9 -4.0520 -3.5831 -5.9033 O.3 1 noname -0.3873 10 O10 -5.0160 -1.2419 -7.5983 O.3 1 noname -0.3874 11 O11 -5.9656 1.5804 -4.0059 O.3 1 noname -0.3934 12 C1 -1.5151 0.5680 0.1373 C.3 1 noname 0.0177 13 C2 -0.6190 -0.5387 -0.4722 C.3 1 noname 0.1265 14 C3 -1.1231 2.0262 -0.4644 C.3 1 noname 0.0650 15 C4 -1.0267 -0.5934 -1.9170 C.3 1 noname 0.1164 16 C5 -2.8686 0.0187 -0.3993 C.3 1 noname -0.0147 17 C6 -2.5625 -0.5661 -1.7667 C.3 1 noname 0.0907 18 C7 0.7825 -0.9478 -0.0685 C.3 1 noname 0.0800 19 C8 -0.5302 1.8823 -1.9681 C.3 1 noname 0.0884 20 C9 -1.7942 0.4106 1.6589 C.3 1 noname -0.0558 21 C10 -0.0705 2.7755 0.4824 C.3 1 noname 0.1278 22 C11 -2.3371 3.0348 -0.5278 C.3 1 noname 0.0552 23 C12 0.8680 2.2542 -2.1195 C.2 1 noname -0.0204 24 C13 1.3800 2.3043 0.2675 C.2 1 noname 0.1108 25 C14 1.7408 2.4516 -1.1245 C.2 1 noname 0.0400 26 C15 -2.9052 -0.3816 -4.1866 C.3 1 noname 0.1868 27 C16 -3.1252 -1.9408 -4.4051 C.3 1 noname 0.1334 28 C17 3.0827 2.8228 -1.4510 C.3 1 noname -0.0364 29 C18 -3.6758 -2.2174 -5.8042 C.3 1 noname 0.1134 30 C19 -4.8774 0.1337 -5.5961 C.3 1 noname 0.1124 31 C20 -4.8982 -1.3091 -6.1848 C.3 1 noname 0.1112 32 C21 -5.9043 0.2386 -4.4668 C.3 1 noname 0.0722 33 H1 -0.7153 -1.5019 -2.4434 H 1 noname 0.0662 34 H2 -3.5774 0.8399 -0.5057 H 1 noname 0.0301 35 H3 -3.2115 -0.7802 0.2582 H 1 noname 0.0301 36 H4 -2.9873 -1.5661 -1.6873 H 1 noname 0.0633 37 H5 1.0514 -0.4518 0.8641 H 1 noname 0.0598 38 H6 1.4713 -1.2435 -0.8599 H 1 noname 0.0598 39 H7 -1.0412 2.5128 -2.7088 H 1 noname 0.0656 40 H8 -2.4289 1.2291 1.9985 H 1 noname 0.0237 41 H9 -2.2981 -0.5389 1.8396 H 1 noname 0.0237 42 H10 -0.8512 0.4313 2.2053 H 1 noname 0.0237 43 H11 -0.2982 2.6276 1.5348 H 1 noname 0.0695 44 H12 -3.1200 2.6215 -1.1636 H 1 noname 0.0571 45 H13 -1.9985 3.9855 -0.9398 H 1 noname 0.0571 46 H14 1.2046 2.3719 -3.0431 H 1 noname 0.0607 47 H15 -1.8522 -0.2362 -4.4219 H 1 noname 0.0951 48 H16 0.6725 4.5549 0.9763 H 1 noname 0.2111 49 H17 -3.6027 3.8673 0.7410 H 1 noname 0.2100 50 H18 -3.8641 -2.3001 -3.6888 H 1 noname 0.0682 51 H19 3.3115 3.7896 -1.0028 H 1 noname 0.0281 52 H20 3.1877 2.8903 -2.5339 H 1 noname 0.0281 53 H21 3.7716 2.0713 -1.0653 H 1 noname 0.0281 54 H22 -2.8905 -1.9949 -6.5265 H 1 noname 0.0658 55 H23 -5.1873 0.8475 -6.3594 H 1 noname 0.0657 56 H24 -5.8093 -1.7694 -5.8027 H 1 noname 0.0657 57 H25 -2.0254 -3.5821 -4.3743 H 1 noname 0.2108 58 H26 -6.8839 -0.0635 -4.8372 H 1 noname 0.0591 59 H27 -5.6091 -0.4145 -3.6455 H 1 noname 0.0591 60 H28 -4.4050 -3.7604 -6.8002 H 1 noname 0.2106 61 H29 -5.1543 -2.1431 -7.9577 H 1 noname 0.2106 62 H30 -6.6234 1.6475 -3.2826 H 1 noname 0.2101 @BOND 1 13 1 1 2 1 18 1 3 2 15 1 4 2 19 1 5 17 3 1 6 26 3 1 7 21 4 1 8 4 48 1 9 5 22 1 10 5 49 1 11 6 24 2 12 7 26 1 13 7 30 1 14 27 8 1 15 8 57 1 16 29 9 1 17 9 60 1 18 31 10 1 19 10 61 1 20 11 32 1 21 11 62 1 22 12 13 1 23 12 14 1 24 12 16 1 25 12 20 1 26 13 15 1 27 13 18 1 28 14 19 1 29 14 21 1 30 14 22 1 31 15 17 1 32 15 33 1 33 16 17 1 34 16 34 1 35 16 35 1 36 17 36 1 37 18 37 1 38 18 38 1 39 19 23 1 40 19 39 1 41 20 40 1 42 20 41 1 43 20 42 1 44 21 24 1 45 21 43 1 46 22 44 1 47 22 45 1 48 23 25 2 49 23 46 1 50 24 25 1 51 25 28 1 52 26 27 1 53 26 47 1 54 27 29 1 55 27 50 1 56 28 51 1 57 28 52 1 58 28 53 1 59 29 31 1 60 29 54 1 61 30 31 1 62 30 32 1 63 30 55 1 64 31 56 1 65 32 58 1 66 32 59 1 @SUBSTRUCTURE 1 noname 1