@MOLECULE 71587138 73 75 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5044 -2.6100 -0.2241 O.3 1 noname -0.3421 2 O2 -1.5987 -7.2379 0.7270 O.3 1 noname -0.3432 3 O3 -3.2381 -5.2515 -0.3613 O.3 1 noname -0.3875 4 O4 -2.4874 -1.3123 -1.9282 O.3 1 noname -0.3468 5 O5 -1.5202 -9.2874 1.8602 O.3 1 noname -0.3460 6 O6 -2.7909 -0.2991 0.8095 O.3 1 noname -0.3860 7 O7 -0.5921 0.7533 -2.8828 O.3 1 noname -0.3859 8 N1 0.1075 -4.7162 -2.8575 N.3 1 noname -0.3253 9 N2 1.1466 -7.0262 -1.0019 N.3 1 noname -0.3253 10 N3 -0.0015 1.6706 -0.3608 N.3 1 noname -0.3119 11 N4 -1.7770 -8.5733 -1.7984 N.3 1 noname -0.3234 12 N5 0.7153 -10.8434 3.3453 N.3 1 noname -0.3257 13 C1 -1.3733 -3.8013 -1.0166 C.3 1 noname 0.1044 14 C2 -1.0374 -6.2149 -0.1616 C.3 1 noname 0.1044 15 C3 -1.8749 -4.9219 -0.0395 C.3 1 noname 0.1096 16 C4 0.0853 -3.9820 -1.5791 C.3 1 noname 0.0350 17 C5 0.5206 -6.0371 -0.0994 C.3 1 noname 0.0350 18 C6 1.0046 -4.6234 -0.5085 C.3 1 noname -0.0174 19 C7 -1.4650 -1.3700 -0.9246 C.3 1 noname 0.1854 20 C8 -1.3829 1.1536 -0.5854 C.3 1 noname 0.0689 21 C9 -1.5602 -0.2370 0.1028 C.3 1 noname 0.1230 22 C10 -1.7842 1.1883 -2.1531 C.3 1 noname 0.1033 23 C11 -1.0696 -8.5794 0.6872 C.3 1 noname 0.1732 24 C12 -1.3529 -9.3745 -0.6326 C.3 1 noname 0.0560 25 C13 -2.8109 -0.0185 -2.4226 C.3 1 noname 0.0801 26 C14 -1.3567 -10.7396 1.9060 C.3 1 noname 0.0757 27 C15 -2.4517 -10.4388 -0.4141 C.3 1 noname -0.0305 28 C16 -2.1748 -11.4024 0.7592 C.3 1 noname -0.0234 29 C17 -2.3415 2.6565 -2.6882 C.3 1 noname -0.0321 30 C18 0.0896 -11.3472 2.1094 C.3 1 noname 0.0278 31 C19 0.3909 2.0398 1.0331 C.3 1 noname -0.0159 32 C20 1.1192 -11.2392 0.9725 C.3 1 noname -0.0474 33 H1 -2.0577 -3.7598 -1.8747 H 1 noname 0.0649 34 H2 -1.2558 -6.4458 -1.1901 H 1 noname 0.0649 35 H3 -1.8779 -4.5782 1.0056 H 1 noname 0.0656 36 H4 0.5363 -3.0332 -1.8448 H 1 noname 0.0491 37 H5 0.8738 -6.2602 0.9135 H 1 noname 0.0491 38 H6 1.0093 -3.9805 0.3776 H 1 noname 0.0300 39 H7 2.0359 -4.6495 -0.8801 H 1 noname 0.0300 40 H8 -0.5123 -1.2516 -1.4204 H 1 noname 0.0951 41 H9 -2.0797 1.8378 -0.0947 H 1 noname 0.0524 42 H10 -0.7929 -0.4430 0.8508 H 1 noname 0.0671 43 H11 0.0005 -8.4883 0.8624 H 1 noname 0.0939 44 H12 -0.4243 -9.8434 -0.9263 H 1 noname 0.0515 45 H13 -3.7651 0.2390 -1.9650 H 1 noname 0.0598 46 H14 -2.9753 -0.1305 -3.4978 H 1 noname 0.0598 47 H15 -1.8821 -10.9886 2.8273 H 1 noname 0.0620 48 H16 -0.4757 -4.1908 -3.5143 H 1 noname 0.1187 49 H17 -0.3390 -5.6221 -2.7234 H 1 noname 0.1187 50 H18 -3.3894 -9.9167 -0.2185 H 1 noname 0.0285 51 H19 -2.5736 -11.0115 -1.3280 H 1 noname 0.0285 52 H20 2.1532 -6.8658 -0.9941 H 1 noname 0.1187 53 H21 0.8129 -6.8308 -1.9487 H 1 noname 0.1187 54 H22 -3.1426 -11.7195 1.1528 H 1 noname 0.0294 55 H23 -1.6743 -12.2930 0.3841 H 1 noname 0.0294 56 H24 -3.7699 -4.4313 -0.2828 H 1 noname 0.2106 57 H25 -3.2188 2.9509 -2.1156 H 1 noname 0.0261 58 H26 -2.6350 2.5839 -3.7361 H 1 noname 0.0261 59 H27 -1.5913 3.4300 -2.5964 H 1 noname 0.0261 60 H28 0.0516 2.5432 -0.8712 H 1 noname 0.1223 61 H29 -0.0426 -12.4140 2.3063 H 1 noname 0.0486 62 H30 -2.6915 0.3929 1.4985 H 1 noname 0.2107 63 H31 -2.0425 -9.1965 -2.5439 H 1 noname 0.1188 64 H32 -2.6256 -8.0615 -1.5317 H 1 noname 0.1188 65 H33 0.0356 1.5018 -2.8186 H 1 noname 0.2110 66 H34 1.3709 2.5054 1.0186 H 1 noname 0.0391 67 H35 -0.3050 2.7502 1.4744 H 1 noname 0.0391 68 H36 0.4659 1.1697 1.6868 H 1 noname 0.0391 69 H37 0.7381 -11.6236 0.0380 H 1 noname 0.0247 70 H38 1.4786 -10.2220 0.8207 H 1 noname 0.0247 71 H39 1.9932 -11.8194 1.2685 H 1 noname 0.0247 72 H40 0.1390 -11.1018 4.1487 H 1 noname 0.1187 73 H41 0.7950 -9.8257 3.2964 H 1 noname 0.1187 @BOND 1 13 1 1 2 19 1 1 3 14 2 1 4 23 2 1 5 15 3 1 6 3 56 1 7 4 19 1 8 4 25 1 9 5 23 1 10 5 26 1 11 21 6 1 12 6 62 1 13 22 7 1 14 7 65 1 15 16 8 1 16 8 48 1 17 8 49 1 18 17 9 1 19 9 52 1 20 9 53 1 21 20 10 1 22 10 31 1 23 10 60 1 24 24 11 1 25 11 63 1 26 11 64 1 27 30 12 1 28 12 72 1 29 12 73 1 30 13 15 1 31 13 16 1 32 13 33 1 33 14 15 1 34 14 17 1 35 14 34 1 36 15 35 1 37 16 18 1 38 16 36 1 39 17 18 1 40 17 37 1 41 18 38 1 42 18 39 1 43 19 21 1 44 19 40 1 45 20 21 1 46 20 22 1 47 20 41 1 48 21 42 1 49 22 25 1 50 22 29 1 51 23 24 1 52 23 43 1 53 24 27 1 54 24 44 1 55 25 45 1 56 25 46 1 57 26 28 1 58 26 30 1 59 26 47 1 60 27 28 1 61 27 50 1 62 27 51 1 63 28 54 1 64 28 55 1 65 29 57 1 66 29 58 1 67 29 59 1 68 30 32 1 69 30 61 1 70 31 66 1 71 31 67 1 72 31 68 1 73 32 69 1 74 32 70 1 75 32 71 1 @SUBSTRUCTURE 1 noname 1