@MOLECULE 71587237 43 45 1 SMALL USER_CHARGES @ATOM 1 S1 2.2114 -0.5646 1.5307 S.3 1 noname -0.1352 2 O1 -1.8968 1.1851 -0.1311 O.2 1 noname -0.2823 3 O2 2.7050 3.0595 0.3917 O.2 1 noname -0.2886 4 O3 -2.1563 -1.3743 -1.2222 O.3 1 noname -0.2143 5 O4 -2.2869 -2.8376 0.4849 O.2 1 noname -0.2531 6 N1 0.0225 -0.3668 0.0993 N.3 1 noname 0.0596 7 N2 0.6980 2.2292 1.3405 N.3 1 noname -0.0636 8 N3 0.8778 4.7774 2.8081 N.3 1 noname -0.3169 9 C1 1.3471 0.1162 0.0603 C.3 1 noname 0.0924 10 C2 0.6772 1.5088 0.0642 C.3 1 noname 0.1141 11 C3 -0.7025 0.8344 -0.0168 C.2 1 noname 0.0860 12 C4 -0.3979 -1.6069 0.3147 C.2 1 noname 0.0298 13 C5 1.6685 -2.3238 1.5392 C.3 1 noname 0.0178 14 C6 0.3504 -2.5234 0.9509 C.2 1 noname 0.0058 15 C7 1.8865 3.0561 1.3364 C.2 1 noname 0.0517 16 C8 2.0581 3.9263 2.5848 C.3 1 noname 0.1008 17 C9 -0.2064 -3.8358 1.0628 C.3 1 noname -0.0410 18 C10 -1.6341 -1.9638 -0.1256 C.2 1 noname 0.1000 19 C11 3.2201 4.7726 2.4975 C.2 1 noname -0.0567 20 C12 3.5404 5.4709 3.7423 C.3 1 noname -0.0118 21 C13 4.1056 4.7873 1.4518 C.2 1 noname -0.0670 22 C14 5.4651 5.3181 1.6151 C.3 1 noname -0.0165 23 C15 4.9207 5.0855 4.0209 C.2 1 noname -0.0841 24 C16 5.8273 5.0155 3.0248 C.2 1 noname -0.0842 25 H1 1.8410 -0.1333 -0.8844 H 1 noname 0.0615 26 H2 0.8783 2.0945 -0.8485 H 1 noname 0.0592 27 H3 0.0414 2.1644 2.0516 H 1 noname 0.1319 28 H4 1.6704 -2.6997 2.5623 H 1 noname 0.0428 29 H5 2.3583 -2.9542 0.9780 H 1 noname 0.0428 30 H6 2.1996 3.2420 3.4457 H 1 noname 0.0608 31 H7 -0.3074 -4.0990 2.1157 H 1 noname 0.0277 32 H8 -1.1871 -3.8561 0.5875 H 1 noname 0.0277 33 H9 0.4509 -4.5525 0.5705 H 1 noname 0.0277 34 H10 2.8934 5.1065 4.5402 H 1 noname 0.0356 35 H11 3.5298 6.5409 3.5351 H 1 noname 0.0356 36 H12 0.0519 4.1885 2.9327 H 1 noname 0.1194 37 H13 0.7414 5.3892 2.0009 H 1 noname 0.1194 38 H14 3.8240 4.4340 0.5709 H 1 noname 0.0579 39 H15 5.4538 6.3979 1.4666 H 1 noname 0.0353 40 H16 6.1833 4.9655 0.8748 H 1 noname 0.0353 41 H17 -2.7795 -1.8688 -1.7945 H 1 noname 0.2217 42 H18 5.1935 4.8738 4.9487 H 1 noname 0.0576 43 H19 6.7586 4.7558 3.2380 H 1 noname 0.0575 @BOND 1 1 9 1 2 1 13 1 3 2 11 2 4 3 15 2 5 4 18 1 6 4 41 1 7 5 18 2 8 6 9 1 9 6 11 1 10 6 12 1 11 10 7 1 12 7 15 1 13 7 27 1 14 16 8 1 15 8 36 1 16 8 37 1 17 9 10 1 18 9 25 1 19 10 11 1 20 10 26 1 21 12 14 2 22 12 18 1 23 13 14 1 24 13 28 1 25 13 29 1 26 14 17 1 27 15 16 1 28 16 19 1 29 16 30 1 30 17 31 1 31 17 32 1 32 17 33 1 33 19 20 1 34 19 21 2 35 20 23 1 36 20 34 1 37 20 35 1 38 21 22 1 39 21 38 1 40 22 24 1 41 22 39 1 42 22 40 1 43 23 24 2 44 23 42 1 45 24 43 1 @SUBSTRUCTURE 1 noname 1