@MOLECULE 91386152 50 53 1 SMALL USER_CHARGES @ATOM 1 O1 5.7751 -2.2027 -2.8283 O.3 1 noname -0.2066 2 O2 7.5464 -3.0612 -3.9228 O.2 1 noname -0.2540 3 O3 9.4334 1.6542 -5.2429 O.3 1 noname -0.2188 4 O4 9.2111 1.3250 -3.0259 O.2 1 noname -0.2558 5 N1 -1.8525 4.4399 -0.9589 N.3 1 noname -0.0904 6 N2 0.6795 0.6022 -1.1428 N.3 1 noname 0.0224 7 N3 -1.3797 1.5026 -1.1144 N.2 1 noname -0.2283 8 N4 0.5026 4.6357 -0.9440 N.2 1 noname -0.2747 9 N5 1.9349 2.7522 -1.0326 N.2 1 noname -0.2628 10 N6 2.8406 4.9211 -0.9258 N.3 1 noname -0.0796 11 C1 -2.0019 5.1807 0.2315 C.3 1 noname 0.0129 12 C2 -3.3902 5.8232 0.2615 C.3 1 noname -0.0359 13 C3 -3.1133 4.5615 1.0814 C.3 1 noname -0.0359 14 C4 1.6417 -0.4912 -1.2421 C.3 1 noname 0.0489 15 C5 3.1452 -0.3095 -0.9305 C.3 1 noname -0.0219 16 C6 3.7708 -1.4834 -1.7009 C.3 1 noname 0.0030 17 C7 1.7299 -1.0103 -2.5899 C.2 1 noname -0.0721 18 C8 2.9308 -1.5129 -2.8561 C.2 1 noname -0.0763 19 C9 -0.6367 3.8772 -0.9852 C.2 1 noname 0.0679 20 C10 0.8242 1.9503 -1.0716 C.2 1 noname 0.1215 21 C11 -0.4751 2.4800 -1.0564 C.2 1 noname -0.0266 22 C12 5.1972 -1.1183 -2.1167 C.3 1 noname 0.0627 23 C13 -0.6645 0.3676 -1.1687 C.2 1 noname -0.0422 24 C14 1.7730 4.1123 -0.9670 C.2 1 noname 0.0787 25 C15 7.0377 -2.1066 -3.2964 C.2 1 noname 0.1403 26 C16 7.8090 -0.8876 -3.0710 C.3 1 noname 0.0430 27 C17 8.2038 -0.2776 -4.4174 C.3 1 noname 0.0428 28 C18 8.9751 0.9414 -4.1920 C.2 1 noname 0.1350 29 H1 -1.2241 5.8220 0.6460 H 1 noname 0.0468 30 H2 -3.9340 5.5557 -0.6445 H 1 noname 0.0283 31 H3 -3.5001 6.7543 0.8175 H 1 noname 0.0283 32 H4 -3.5256 3.6947 0.5648 H 1 noname 0.0283 33 H5 -3.2580 4.8143 2.1318 H 1 noname 0.0283 34 H6 1.3263 -1.2949 -0.5627 H 1 noname 0.0555 35 H7 3.3138 -0.4449 0.1378 H 1 noname 0.0296 36 H8 3.4996 0.6368 -1.3393 H 1 noname 0.0296 37 H9 3.7200 -2.4391 -1.1791 H 1 noname 0.0370 38 H10 -2.5304 3.7470 -0.9958 H 1 noname 0.1300 39 H11 0.9822 -0.9931 -3.2385 H 1 noname 0.0592 40 H12 3.2075 -1.8623 -3.7401 H 1 noname 0.0577 41 H13 5.1747 -0.2353 -2.7554 H 1 noname 0.0579 42 H14 5.7923 -0.9086 -1.2278 H 1 noname 0.0579 43 H15 -1.0782 -0.5631 -1.2231 H 1 noname 0.1016 44 H16 2.5455 5.8441 -0.8816 H 1 noname 0.1273 45 H17 3.3731 4.7140 -0.1419 H 1 noname 0.1273 46 H18 7.2045 -0.1734 -2.5118 H 1 noname 0.0378 47 H19 8.7079 -1.1263 -2.5026 H 1 noname 0.0378 48 H20 7.3049 -0.0389 -4.9858 H 1 noname 0.0378 49 H21 8.8083 -0.9918 -4.9766 H 1 noname 0.0378 50 H22 9.5456 2.6247 -5.1651 H 1 noname 0.2213 @BOND 1 1 22 1 2 1 25 1 3 2 25 2 4 3 28 1 5 3 50 1 6 4 28 2 7 5 11 1 8 5 19 1 9 5 38 1 10 14 6 1 11 6 20 1 12 6 23 1 13 7 21 1 14 7 23 2 15 8 19 1 16 8 24 2 17 9 20 2 18 9 24 1 19 10 24 1 20 10 44 1 21 10 45 1 22 11 12 1 23 11 13 1 24 11 29 1 25 12 13 1 26 12 30 1 27 12 31 1 28 13 32 1 29 13 33 1 30 14 15 1 31 14 17 1 32 14 34 1 33 15 16 1 34 15 35 1 35 15 36 1 36 16 18 1 37 16 22 1 38 16 37 1 39 17 18 2 40 17 39 1 41 18 40 1 42 19 21 2 43 20 21 1 44 22 41 1 45 22 42 1 46 23 43 1 47 25 26 1 48 26 27 1 49 26 46 1 50 26 47 1 51 27 28 1 52 27 48 1 53 27 49 1 @SUBSTRUCTURE 1 noname 1