@MOLECULE 71315202 58 58 1 SMALL USER_CHARGES @ATOM 1 O1 0.7458 -1.5984 -1.8444 O.3 1 noname -0.2667 2 O2 3.3956 -4.2459 -1.6582 O.3 1 noname -0.3892 3 O3 0.5112 1.6648 1.0225 O.2 1 noname -0.2944 4 O4 0.6325 5.8954 -3.2499 O.2 1 noname -0.2762 5 N1 1.6014 -5.5743 0.1246 N.3 1 noname -0.3118 6 N2 1.1323 3.7655 -3.2658 N.3 1 noname -0.1408 7 C1 2.0763 -3.7311 -1.5279 C.3 1 noname 0.0904 8 C2 1.5988 -4.1122 -0.1286 C.3 1 noname 0.0239 9 C3 1.1508 -5.9816 1.4899 C.3 1 noname 0.0012 10 C4 2.0697 -2.1932 -1.7632 C.3 1 noname 0.0806 11 C5 0.8184 -0.2481 -2.1227 C.2 1 noname 0.0361 12 C6 0.8227 0.7890 -1.1364 C.2 1 noname 0.0159 13 C7 1.3298 -7.5161 1.6503 C.3 1 noname -0.0500 14 C8 -0.3588 -5.7038 1.7660 C.3 1 noname -0.0500 15 C9 -0.2224 -0.4665 0.8606 C.3 1 noname 0.0106 16 C10 0.4109 0.6904 0.2313 C.2 1 noname 0.1072 17 C11 1.2077 2.0841 -1.5465 C.2 1 noname 0.0124 18 C12 1.1584 2.4598 -2.8995 C.2 1 noname -0.0218 19 C13 0.9447 0.1064 -3.4855 C.2 1 noname -0.0111 20 C14 1.0915 1.4459 -3.8695 C.2 1 noname -0.0092 21 C15 0.7951 -1.0630 1.8924 C.3 1 noname -0.0489 22 C16 -0.4306 4.7718 -1.4566 C.3 1 noname 0.0213 23 C17 0.4529 4.7999 -2.6738 C.2 1 noname 0.1286 24 C18 -1.6452 3.7743 -1.4771 C.3 1 noname -0.0479 25 C19 0.1103 -2.2638 2.5536 C.3 1 noname -0.0649 26 C20 -2.5516 3.8463 -0.2340 C.3 1 noname -0.0649 27 H1 1.4191 -4.2109 -2.2632 H 1 noname 0.0638 28 H2 0.5830 -3.7382 -0.1373 H 1 noname 0.0455 29 H3 2.2156 -3.6121 0.6270 H 1 noname 0.0455 30 H4 1.8106 -5.5056 2.2271 H 1 noname 0.0459 31 H5 2.5787 -5.8830 -0.0015 H 1 noname 0.1225 32 H6 2.5887 -2.0498 -2.7170 H 1 noname 0.0599 33 H7 2.6287 -1.7056 -0.9516 H 1 noname 0.0599 34 H8 1.0299 -7.8128 2.6626 H 1 noname 0.0246 35 H9 0.6820 -8.0283 0.9315 H 1 noname 0.0246 36 H10 2.3608 -7.8440 1.4863 H 1 noname 0.0246 37 H11 -0.6291 -5.9712 2.7898 H 1 noname 0.0246 38 H12 -0.9859 -6.2614 1.0618 H 1 noname 0.0246 39 H13 -0.5978 -4.6844 1.6328 H 1 noname 0.0246 40 H14 -1.1483 -0.1602 1.3605 H 1 noname 0.0350 41 H15 -0.5781 -1.1766 0.1016 H 1 noname 0.0350 42 H16 1.4544 2.7913 -0.8548 H 1 noname 0.0647 43 H17 0.9251 -0.6337 -4.1931 H 1 noname 0.0650 44 H18 3.6451 -3.9748 -2.5590 H 1 noname 0.2106 45 H19 1.1305 -0.3375 2.6517 H 1 noname 0.0268 46 H20 1.6884 -1.4019 1.3590 H 1 noname 0.0268 47 H21 1.1591 1.6688 -4.8663 H 1 noname 0.0640 48 H22 1.6148 3.9811 -4.0806 H 1 noname 0.1370 49 H23 -0.8471 5.7737 -1.3396 H 1 noname 0.0361 50 H24 0.2063 4.6326 -0.5771 H 1 noname 0.0361 51 H25 -2.2696 3.9417 -2.3570 H 1 noname 0.0268 52 H26 -1.3282 2.7394 -1.5123 H 1 noname 0.0268 53 H27 0.8202 -2.9044 3.0718 H 1 noname 0.0230 54 H28 -0.7365 -2.0049 3.1956 H 1 noname 0.0230 55 H29 -0.2764 -2.7917 1.7142 H 1 noname 0.0230 56 H30 -3.3625 3.1248 -0.3332 H 1 noname 0.0230 57 H31 -2.9672 4.8501 -0.1450 H 1 noname 0.0230 58 H32 -1.9665 3.6152 0.6562 H 1 noname 0.0230 @BOND 1 1 10 1 2 1 11 1 3 2 7 1 4 2 44 1 5 3 16 2 6 4 23 2 7 5 8 1 8 5 9 1 9 5 31 1 10 6 18 1 11 6 23 1 12 6 48 1 13 7 8 1 14 7 10 1 15 7 27 1 16 8 28 1 17 8 29 1 18 9 13 1 19 9 14 1 20 9 30 1 21 10 32 1 22 10 33 1 23 11 12 2 24 11 19 1 25 12 16 1 26 12 17 1 27 13 34 1 28 13 35 1 29 13 36 1 30 14 37 1 31 14 38 1 32 14 39 1 33 15 16 1 34 15 21 1 35 15 40 1 36 15 41 1 37 17 18 2 38 17 42 1 39 18 20 1 40 19 20 2 41 19 43 1 42 20 47 1 43 21 25 1 44 21 45 1 45 21 46 1 46 22 23 1 47 22 24 1 48 22 49 1 49 22 50 1 50 24 26 1 51 24 51 1 52 24 52 1 53 25 53 1 54 25 54 1 55 25 55 1 56 26 56 1 57 26 57 1 58 26 58 1 @SUBSTRUCTURE 1 noname 1