@MOLECULE 71752327 43 43 1 SMALL USER_CHARGES @ATOM 1 S1 3.5635 2.4822 0.7480 S 1 noname 0.0314 2 O1 2.8092 1.6436 -0.5104 O.3 1 noname -0.0865 3 O2 3.3661 4.1444 0.5152 O.3 1 noname -0.1148 4 O3 5.1139 2.1300 0.7652 O.2 1 noname -0.1259 5 O4 2.9086 2.0597 2.1339 O.2 1 noname -0.1259 6 N1 -2.4994 3.2771 3.6098 N.3 1 noname -0.3090 7 C1 -1.9472 2.4120 -0.0359 C.3 1 noname 0.0174 8 C2 -2.1331 3.3024 1.1943 C.3 1 noname -0.0246 9 C3 -2.3217 2.4262 2.4343 C.3 1 noname 0.0008 10 C4 -1.7586 3.2882 -1.2759 C.3 1 noname -0.0489 11 C5 -0.7699 1.5683 0.1474 C.2 1 noname -0.0391 12 C6 -3.3669 4.1866 1.0021 C.3 1 noname -0.0607 13 C7 -1.5727 2.3977 -2.5061 C.3 1 noname -0.0648 14 C8 0.4771 2.0140 -0.2749 C.2 1 noname -0.0056 15 C9 -0.8961 0.3193 0.7443 C.2 1 noname -0.0541 16 C10 -2.6796 2.4399 4.7947 C.3 1 noname -0.0136 17 C11 -1.3178 4.1204 3.7841 C.3 1 noname -0.0136 18 C12 1.5980 1.2107 -0.1003 C.2 1 noname 0.0147 19 C13 0.2248 -0.4840 0.9189 C.2 1 noname -0.0459 20 C14 1.4719 -0.0383 0.4966 C.2 1 noname -0.0107 21 H1 -2.8281 1.7833 -0.1658 H 1 noname 0.0355 22 H2 -1.2522 3.9311 1.3242 H 1 noname 0.0319 23 H3 -3.2026 1.7975 2.3044 H 1 noname 0.0433 24 H4 -1.4427 1.7963 2.5712 H 1 noname 0.0433 25 H5 -2.6376 3.9181 -1.4128 H 1 noname 0.0270 26 H6 -0.8777 3.9169 -1.1460 H 1 noname 0.0270 27 H7 -3.4993 4.8210 1.8786 H 1 noname 0.0234 28 H8 -4.2478 3.5579 0.8722 H 1 noname 0.0234 29 H9 -3.2325 4.8108 0.1187 H 1 noname 0.0234 30 H10 -1.4384 3.0219 -3.3895 H 1 noname 0.0231 31 H11 -2.4536 1.7690 -2.6360 H 1 noname 0.0231 32 H12 -0.6938 1.7678 -2.3692 H 1 noname 0.0231 33 H13 0.5697 2.9305 -0.7128 H 1 noname 0.0653 34 H14 -1.8111 -0.0078 1.0542 H 1 noname 0.0625 35 H15 -2.8120 3.0743 5.6711 H 1 noname 0.0394 36 H16 -3.5604 1.8112 4.6648 H 1 noname 0.0394 37 H17 -1.8006 1.8100 4.9316 H 1 noname 0.0394 38 H18 -1.4503 4.7548 4.6605 H 1 noname 0.0394 39 H19 -1.1835 4.7446 2.9007 H 1 noname 0.0394 40 H20 -0.4389 3.4905 3.9210 H 1 noname 0.0394 41 H21 0.1323 -1.4005 1.3568 H 1 noname 0.0623 42 H22 2.2944 -0.6277 0.6247 H 1 noname 0.0650 43 H23 3.3624 4.3416 -0.4448 H 1 noname 0.2408 @BOND 1 1 2 1 2 1 3 1 3 1 4 2 4 1 5 2 5 2 18 1 6 3 43 1 7 6 9 1 8 6 16 1 9 6 17 1 10 7 8 1 11 7 10 1 12 7 11 1 13 7 21 1 14 8 9 1 15 8 12 1 16 8 22 1 17 9 23 1 18 9 24 1 19 10 13 1 20 10 25 1 21 10 26 1 22 11 14 2 23 11 15 1 24 12 27 1 25 12 28 1 26 12 29 1 27 13 30 1 28 13 31 1 29 13 32 1 30 14 18 1 31 14 33 1 32 15 19 2 33 15 34 1 34 16 35 1 35 16 36 1 36 16 37 1 37 17 38 1 38 17 39 1 39 17 40 1 40 18 20 2 41 19 20 1 42 19 41 1 43 20 42 1 @SUBSTRUCTURE 1 noname 1