@MOLECULE 69278177 48 53 1 SMALL USER_CHARGES @ATOM 1 O1 -0.8217 -1.0996 -1.3818 O.3 1 noname -0.2548 2 O2 3.4560 -2.7384 -2.1472 O.3 1 noname -0.3870 3 O3 -0.0869 -2.9353 -4.0423 O.2 1 noname -0.2882 4 O4 -2.2482 0.6822 0.4474 O.3 1 noname -0.2765 5 N1 4.0226 -1.4097 0.5358 N.3 1 noname -0.2968 6 C1 1.5469 -1.6121 -0.9778 C.3 1 noname 0.0636 7 C2 2.9121 -1.4666 -1.7966 C.3 1 noname 0.0938 8 C3 3.8999 -0.7186 -0.7951 C.3 1 noname 0.0435 9 C4 0.2510 -1.9923 -1.7683 C.3 1 noname 0.1351 10 C5 1.7075 -2.5545 0.2852 C.3 1 noname -0.0247 11 C6 1.0832 -0.2546 -0.5342 C.2 1 noname -0.0117 12 C7 2.7480 -0.8130 -3.2077 C.3 1 noname -0.0146 13 C8 3.4192 0.7027 -0.3725 C.3 1 noname 0.0184 14 C9 3.1589 -2.5855 0.8469 C.3 1 noname -0.0003 15 C10 1.9278 0.8039 -0.1574 C.2 1 noname -0.0507 16 C11 5.4223 -1.7554 0.7782 C.3 1 noname 0.0015 17 C12 1.3380 -0.9259 -3.8739 C.3 1 noname 0.0117 18 C13 6.2685 -0.4807 0.7856 C.3 1 noname -0.0285 19 C14 0.4373 -2.0585 -3.3219 C.2 1 noname 0.1546 20 C15 -0.2699 -0.0385 -0.7462 C.2 1 noname 0.0308 21 C16 7.7333 -0.8425 1.0394 C.3 1 noname -0.0489 22 C17 6.8763 -0.2801 2.1753 C.3 1 noname -0.0489 23 C18 1.3742 2.0275 0.2009 C.2 1 noname -0.0618 24 C19 -0.9661 0.8535 0.0611 C.2 1 noname 0.0205 25 C20 -0.1243 2.0244 0.4495 C.2 1 noname -0.0238 26 H1 4.8948 -0.5870 -1.2205 H 1 noname 0.0500 27 H2 -0.1091 -2.9912 -1.4998 H 1 noname 0.0702 28 H3 1.0215 -2.2321 1.0686 H 1 noname 0.0291 29 H4 1.4581 -3.5803 0.0140 H 1 noname 0.0291 30 H5 3.0442 0.2348 -3.1595 H 1 noname 0.0301 31 H6 3.4708 -1.3212 -3.8460 H 1 noname 0.0301 32 H7 3.7280 1.4291 -1.1242 H 1 noname 0.0333 33 H8 3.9457 1.0509 0.5161 H 1 noname 0.0333 34 H9 3.1278 -2.7381 1.9257 H 1 noname 0.0431 35 H10 3.6574 -3.4373 0.3843 H 1 noname 0.0431 36 H11 5.5111 -2.2561 1.7424 H 1 noname 0.0433 37 H12 5.7741 -2.4205 -0.0103 H 1 noname 0.0433 38 H13 0.8173 0.0277 -3.7861 H 1 noname 0.0348 39 H14 1.4512 -1.0503 -4.9508 H 1 noname 0.0348 40 H15 6.3149 0.1949 -0.0685 H 1 noname 0.0316 41 H16 2.8135 -3.2263 -2.7035 H 1 noname 0.2109 42 H17 7.8261 -1.9224 1.1547 H 1 noname 0.0270 43 H18 6.5621 -1.0930 2.8301 H 1 noname 0.0270 44 H19 7.2350 0.7065 2.4686 H 1 noname 0.0270 45 H20 8.4884 -0.1816 0.6137 H 1 noname 0.0270 46 H21 1.9378 2.8728 0.2910 H 1 noname 0.0626 47 H22 -0.5623 2.8343 0.8883 H 1 noname 0.0651 48 H23 -2.5234 1.4361 1.0099 H 1 noname 0.2183 @BOND 1 1 9 1 2 1 20 1 3 7 2 1 4 2 41 1 5 3 19 2 6 4 24 1 7 4 48 1 8 5 8 1 9 5 14 1 10 5 16 1 11 6 7 1 12 6 9 1 13 6 10 1 14 6 11 1 15 7 8 1 16 7 12 1 17 8 13 1 18 8 26 1 19 9 19 1 20 9 27 1 21 10 14 1 22 10 28 1 23 10 29 1 24 11 15 2 25 11 20 1 26 12 17 1 27 12 30 1 28 12 31 1 29 13 15 1 30 13 32 1 31 13 33 1 32 14 34 1 33 14 35 1 34 15 23 1 35 16 18 1 36 16 36 1 37 16 37 1 38 17 19 1 39 17 38 1 40 17 39 1 41 18 21 1 42 18 22 1 43 18 40 1 44 20 24 2 45 21 22 1 46 21 42 1 47 21 45 1 48 22 43 1 49 22 44 1 50 23 25 2 51 23 46 1 52 24 25 1 53 25 47 1 @SUBSTRUCTURE 1 noname 1