@MOLECULE 25117 46 49 1 SMALL USER_CHARGES @ATOM 1 S1 -3.5154 -2.1297 -0.2417 S.3 1 noname -0.0906 2 C1 -4.7680 -1.2601 0.6271 C.2 1 noname 0.0139 3 C2 -2.1829 -1.0141 -0.5109 C.2 1 noname -0.0127 4 C3 -5.9713 -1.9672 0.9676 C.2 1 noname 0.0110 5 C4 -4.6111 0.1229 0.9973 C.2 1 noname -0.0233 6 C5 -1.1741 -0.9060 0.4890 C.2 1 noname -0.0088 7 C6 -2.1863 -0.2459 -1.7166 C.2 1 noname -0.0253 8 C7 -6.1174 -3.3018 0.6075 C.2 1 noname 0.0170 9 C8 -7.0208 -1.2991 1.6776 C.2 1 noname -0.0125 10 C9 -5.6443 0.8089 1.7055 C.2 1 noname -0.0391 11 C10 -0.1331 0.0030 0.2050 C.2 1 noname -0.0489 12 C11 -1.1358 0.6637 -2.0017 C.2 1 noname -0.0187 13 O1 -7.1639 -3.9180 0.9032 O.2 1 noname -0.2952 14 N1 -5.1363 -3.9278 -0.0567 N.3 1 noname -0.0791 15 C12 -6.8250 0.0742 2.0267 C.2 1 noname -0.0453 16 N2 0.9444 0.3262 0.9370 N.3 1 noname -0.0232 17 C13 -0.1304 0.7230 -0.9993 C.2 1 noname 0.0103 18 C14 -5.2845 -5.2816 -0.4220 C.3 1 noname -0.0085 19 N3 1.6533 1.1867 0.2796 N.2 1 noname -0.3068 20 C15 1.0561 1.4359 -0.8945 C.2 1 noname 0.0391 21 C16 1.5609 2.2506 -1.8368 C.2 1 noname 0.0111 22 C17 2.7113 2.9261 -1.7618 C.2 1 noname 0.0002 23 C18 3.1683 3.7399 -2.7650 C.2 1 noname 0.0114 24 N4 4.3730 4.4020 -2.5722 N.2 1 noname -0.2498 25 C19 2.4579 3.9316 -3.9907 C.2 1 noname -0.0214 26 C20 4.9627 5.2524 -3.4825 C.2 1 noname -0.0028 27 C21 3.0290 4.7997 -4.9572 C.2 1 noname -0.0410 28 C22 4.2671 5.4514 -4.7038 C.2 1 noname -0.0327 29 H1 -3.6976 0.6578 0.7378 H 1 noname 0.0634 30 H2 -1.1973 -1.4827 1.4136 H 1 noname 0.0655 31 H3 -3.0031 -0.3555 -2.4301 H 1 noname 0.0634 32 H4 -7.9405 -1.8198 1.9443 H 1 noname 0.0631 33 H5 -5.5355 1.8554 1.9905 H 1 noname 0.0623 34 H6 -1.1040 1.2642 -2.9108 H 1 noname 0.0630 35 H7 -4.3076 -3.3938 -0.2761 H 1 noname 0.1309 36 H8 -7.6193 0.5891 2.5671 H 1 noname 0.0622 37 H9 1.1869 -0.0275 1.8514 H 1 noname 0.1754 38 H10 -5.3516 -5.8951 0.4764 H 1 noname 0.0396 39 H11 -6.1929 -5.4013 -1.0124 H 1 noname 0.0396 40 H12 -4.4235 -5.5950 -1.0124 H 1 noname 0.0396 41 H13 0.9807 2.3757 -2.7510 H 1 noname 0.0646 42 H14 3.2976 2.8092 -0.8503 H 1 noname 0.0646 43 H15 1.5090 3.4308 -4.1826 H 1 noname 0.0645 44 H16 5.9130 5.7341 -3.2526 H 1 noname 0.0839 45 H17 2.5122 4.9672 -5.9022 H 1 noname 0.0623 46 H18 4.6902 6.1145 -5.4583 H 1 noname 0.0638 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 6 11 1 11 7 12 2 12 8 13 2 13 8 14 1 14 9 15 2 15 10 15 1 16 11 16 1 17 11 17 2 18 12 17 1 19 14 18 1 20 16 19 1 21 17 20 1 22 19 20 2 23 20 21 1 24 21 22 2 25 22 23 1 26 23 24 2 27 23 25 1 28 24 26 1 29 25 27 2 30 26 28 2 31 27 28 1 32 5 29 1 33 6 30 1 34 7 31 1 35 9 32 1 36 10 33 1 37 12 34 1 38 14 35 1 39 15 36 1 40 16 37 1 41 18 38 1 42 18 39 1 43 18 40 1 44 21 41 1 45 22 42 1 46 25 43 1 47 26 44 1 48 27 45 1 49 28 46 1 @SUBSTRUCTURE 1 noname 1