@MOLECULE 91617883 50 50 1 SMALL USER_CHARGES @ATOM 1 O1 0.1213 1.1512 -5.6798 O.2 1 noname -0.2961 2 O2 2.4479 -5.3009 -4.2246 O.3 1 noname -0.2138 3 O3 0.3662 -4.4492 -4.1082 O.2 1 noname -0.2494 4 O4 4.8150 -2.7771 -4.7990 O.2 1 noname -0.2983 5 O5 -1.3622 3.2813 -3.3208 O.3 1 noname -0.2139 6 O6 -2.8734 2.1771 -2.0681 O.2 1 noname -0.2495 7 O7 7.3645 -0.6108 -10.8056 O.3 1 noname -0.2672 8 O8 5.7446 1.0476 -12.2662 O.3 1 noname -0.2762 9 N1 2.7646 -2.8378 -5.7074 N.3 1 noname -0.0715 10 N2 -0.4305 0.5561 -3.5882 N.3 1 noname -0.0715 11 C1 0.9316 -1.9153 -4.4599 C.3 1 noname -0.0194 12 C2 2.0992 -2.9040 -4.4660 C.3 1 noname 0.1007 13 C3 1.4628 -0.4973 -4.6788 C.3 1 noname 0.0232 14 C4 0.3485 0.4461 -4.6729 C.2 1 noname 0.0407 15 C5 -1.7859 0.9190 -3.7275 C.3 1 noname 0.0971 16 C6 1.5923 -4.2571 -4.2571 C.2 1 noname 0.1440 17 C7 4.0603 -2.4994 -5.7559 C.2 1 noname 0.0175 18 C8 -2.6722 -0.1938 -3.1646 C.3 1 noname -0.0397 19 C9 -2.0358 2.1574 -2.9957 C.2 1 noname 0.1439 20 C10 4.5541 -1.8539 -6.8463 C.2 1 noname 0.0269 21 C11 3.7510 -1.5584 -7.8645 C.2 1 noname -0.0192 22 C12 4.2449 -0.9128 -8.9549 C.2 1 noname -0.0477 23 C13 5.5714 -1.0943 -9.3284 C.2 1 noname -0.0113 24 C14 3.4231 -0.0715 -9.6959 C.2 1 noname -0.0521 25 C15 6.0761 -0.4345 -10.4429 C.2 1 noname 0.0263 26 C16 5.2544 0.4068 -11.1838 C.2 1 noname 0.0242 27 C17 3.9278 0.5882 -10.8103 C.2 1 noname -0.0210 28 C18 8.1752 0.3594 -10.1592 C.3 1 noname 0.0424 29 H1 0.2356 -2.1701 -5.2591 H 1 noname 0.0293 30 H2 0.4172 -1.9665 -3.5002 H 1 noname 0.0293 31 H3 2.7952 -2.6492 -3.6667 H 1 noname 0.0578 32 H4 1.9771 -0.4461 -5.6385 H 1 noname 0.0361 33 H5 2.1587 -0.2426 -3.8795 H 1 noname 0.0361 34 H6 2.2844 -3.0372 -6.5263 H 1 noname 0.1322 35 H7 -2.0156 1.0678 -4.7826 H 1 noname 0.0575 36 H8 -0.0620 0.3861 -2.7072 H 1 noname 0.1318 37 H9 -3.7200 0.0868 -3.2722 H 1 noname 0.0252 38 H10 -2.4856 -1.1183 -3.7109 H 1 noname 0.0252 39 H11 -2.4425 -0.3425 -2.1095 H 1 noname 0.0252 40 H12 5.5113 -1.6039 -6.8822 H 1 noname 0.0674 41 H13 2.7938 -1.8084 -7.8287 H 1 noname 0.0630 42 H14 2.1515 -6.1868 -4.5209 H 1 noname 0.2213 43 H15 6.1744 -1.7117 -8.7847 H 1 noname 0.0657 44 H16 2.4497 0.0616 -9.4218 H 1 noname 0.0629 45 H17 3.3248 1.2056 -11.3540 H 1 noname 0.0651 46 H18 -1.1701 3.9535 -2.6340 H 1 noname 0.2213 47 H19 5.0387 1.5951 -12.6691 H 1 noname 0.2183 48 H20 9.2154 0.2171 -10.4521 H 1 noname 0.0535 49 H21 7.8491 1.3578 -10.4506 H 1 noname 0.0535 50 H22 8.0835 0.2480 -9.0788 H 1 noname 0.0535 @BOND 1 1 14 2 2 2 16 1 3 2 42 1 4 3 16 2 5 4 17 2 6 5 19 1 7 5 46 1 8 6 19 2 9 7 25 1 10 7 28 1 11 8 26 1 12 8 47 1 13 12 9 1 14 9 17 1 15 9 34 1 16 10 14 1 17 15 10 1 18 10 36 1 19 11 12 1 20 11 13 1 21 11 29 1 22 11 30 1 23 12 16 1 24 12 31 1 25 13 14 1 26 13 32 1 27 13 33 1 28 15 18 1 29 15 19 1 30 15 35 1 31 17 20 1 32 18 37 1 33 18 38 1 34 18 39 1 35 20 21 2 36 20 40 1 37 21 22 1 38 21 41 1 39 22 23 2 40 22 24 1 41 23 25 1 42 23 43 1 43 24 27 2 44 24 44 1 45 25 26 2 46 26 27 1 47 27 45 1 48 28 48 1 49 28 49 1 50 28 50 1 @SUBSTRUCTURE 1 noname 1