@MOLECULE 91800029 48 50 1 SMALL USER_CHARGES @ATOM 1 S1 0.5307 2.0765 -0.8194 S.3 1 noname -0.0979 2 N1 0.3004 -0.7483 0.4661 N.3 1 noname -0.0078 3 N2 0.3903 -2.5842 4.0001 N.3 1 noname -0.3038 4 N3 -2.1068 -3.8705 1.2326 N.3 1 noname -0.3077 5 C1 -0.4993 -2.1982 2.7889 C.3 1 noname 0.0352 6 C2 0.4572 -1.5964 1.6771 C.3 1 noname 0.0251 7 C3 -1.1671 -3.5936 2.3870 C.3 1 noname 0.0145 8 C4 1.5418 -0.4341 -0.1648 C.2 1 noname -0.0055 9 C5 -0.8764 0.0125 0.3016 C.2 1 noname -0.0055 10 C6 1.2618 -1.5002 4.5309 C.3 1 noname -0.0132 11 C7 -0.2542 -3.1970 5.2304 C.3 1 noname -0.0132 12 C8 1.7988 0.8663 -0.6743 C.2 1 noname -0.0260 13 C9 -0.9187 1.3496 -0.1589 C.2 1 noname -0.0260 14 C10 2.6591 -1.3398 -0.1731 C.2 1 noname -0.0515 15 C11 -2.1352 -0.5317 0.6391 C.2 1 noname -0.0515 16 C12 -2.6309 -5.2580 1.2810 C.3 1 noname -0.0136 17 C13 -1.4143 -3.8758 -0.0723 C.3 1 noname -0.0136 18 C14 3.1081 1.2410 -1.0670 C.2 1 noname -0.0369 19 C15 -2.1319 2.0911 -0.1418 C.2 1 noname -0.0369 20 C16 3.9613 -0.9531 -0.5084 C.2 1 noname -0.0584 21 C17 -3.3161 0.1905 0.7624 C.2 1 noname -0.0584 22 C18 4.1828 0.3453 -0.9514 C.2 1 noname -0.0768 23 C19 -3.3153 1.5245 0.3734 C.2 1 noname -0.0768 24 H1 -1.1950 -1.4048 3.1233 H 1 noname 0.0493 25 H2 1.1391 -2.4298 1.5566 H 1 noname 0.0455 26 H3 0.9503 -0.8082 2.2140 H 1 noname 0.0455 27 H4 -1.7427 -3.8814 3.2844 H 1 noname 0.0447 28 H5 -0.2842 -4.2589 2.3123 H 1 noname 0.0447 29 H6 1.9026 -1.8737 5.3383 H 1 noname 0.0394 30 H7 0.5906 -0.6685 4.8128 H 1 noname 0.0394 31 H8 2.0072 -1.1191 3.8199 H 1 noname 0.0394 32 H9 0.5123 -3.4039 5.9772 H 1 noname 0.0394 33 H10 -0.9847 -2.5010 5.6427 H 1 noname 0.0394 34 H11 -0.7530 -4.1261 4.9546 H 1 noname 0.0394 35 H12 -2.2371 -1.4962 0.7823 H 1 noname 0.0639 36 H13 2.5912 -2.3205 0.0756 H 1 noname 0.0639 37 H14 -3.3019 -5.4225 0.4379 H 1 noname 0.0394 38 H15 -3.1751 -5.4086 2.2133 H 1 noname 0.0394 39 H16 -2.1344 -4.0791 -0.8649 H 1 noname 0.0394 40 H17 -0.9519 -2.9035 -0.2421 H 1 noname 0.0394 41 H18 -0.6458 -4.6487 -0.0726 H 1 noname 0.0394 42 H19 -1.8005 -5.9621 1.2272 H 1 noname 0.0394 43 H20 -2.1722 3.0387 -0.5043 H 1 noname 0.0635 44 H21 3.2877 2.1745 -1.4291 H 1 noname 0.0635 45 H22 -4.1568 -0.2777 1.1215 H 1 noname 0.0623 46 H23 4.7292 -1.6314 -0.4277 H 1 noname 0.0623 47 H24 -4.1795 2.0576 0.4500 H 1 noname 0.0623 48 H25 5.1318 0.6312 -1.1963 H 1 noname 0.0623 @BOND 1 1 12 1 2 1 13 1 3 2 6 1 4 2 8 1 5 2 9 1 6 5 3 1 7 3 10 1 8 3 11 1 9 4 7 1 10 4 16 1 11 4 17 1 12 5 6 1 13 5 7 1 14 5 24 1 15 6 25 1 16 6 26 1 17 7 27 1 18 7 28 1 19 8 12 1 20 8 14 2 21 9 13 1 22 9 15 2 23 10 29 1 24 10 30 1 25 10 31 1 26 11 32 1 27 11 33 1 28 11 34 1 29 12 18 2 30 13 19 2 31 14 20 1 32 14 36 1 33 15 21 1 34 15 35 1 35 16 37 1 36 16 38 1 37 16 42 1 38 17 39 1 39 17 40 1 40 17 41 1 41 18 22 1 42 18 44 1 43 19 23 1 44 19 43 1 45 20 22 2 46 20 46 1 47 21 23 2 48 21 45 1 49 22 48 1 50 23 47 1 @SUBSTRUCTURE 1 noname 1