@MOLECULE 172199 60 64 1 SMALL USER_CHARGES @ATOM 1 O1 4.6899 0.1318 5.6916 O.2 1 noname -0.2949 2 C1 4.9943 0.0476 4.4821 C.2 1 noname 0.0155 3 N1 6.2197 0.6682 3.9761 N.3 1 noname -0.0662 4 C2 4.1256 -0.6791 3.5369 C.2 1 noname -0.0078 5 C3 7.1368 1.0926 5.0446 C.3 1 noname 0.0190 6 C4 6.3141 1.4579 2.7110 C.3 1 noname 0.0190 7 C5 4.6300 -1.4033 2.4088 C.2 1 noname -0.0126 8 C6 2.7408 -0.5484 3.8374 C.2 1 noname -0.0126 9 C7 8.4621 0.4902 4.5359 C.3 1 noname 0.0119 10 C8 7.6354 0.9371 2.0743 C.3 1 noname 0.0119 11 C9 3.6670 -1.9342 1.5041 C.2 1 noname -0.0296 12 C10 1.8075 -1.0896 2.9166 C.2 1 noname -0.0296 13 N2 8.7633 0.7577 3.0731 N.3 1 noname -0.2977 14 C11 2.2296 -1.7576 1.7161 C.2 1 noname -0.0228 15 C12 9.6615 -0.3209 2.5761 C.3 1 noname 0.0098 16 C13 1.2160 -2.2092 0.7418 C.2 1 noname -0.0058 17 C14 11.0501 -0.4119 3.2565 C.3 1 noname -0.0360 18 C15 10.9150 0.2498 1.8899 C.3 1 noname -0.0360 19 C16 -0.1778 -2.5290 1.0280 C.2 1 noname 0.0118 20 C17 1.6748 -2.3297 -0.6113 C.2 1 noname -0.0222 21 C18 -0.8251 -2.4384 2.1774 C.1 1 noname -0.0199 22 C19 -1.0107 -3.0130 -0.0087 C.2 1 noname 0.0201 23 C20 0.8080 -2.8092 -1.6206 C.2 1 noname -0.0098 24 C21 -1.4601 -2.3644 3.2013 C.1 1 noname -0.0287 25 N3 -0.4762 -3.1323 -1.2606 N.2 1 noname -0.2609 26 C22 -2.4010 -3.3745 0.2519 C.3 1 noname 0.0381 27 C23 -2.1439 -2.2785 4.3441 C.2 1 noname -0.0258 28 C24 -1.5559 -1.6356 5.4774 C.2 1 noname 0.0129 29 C25 -3.4637 -2.8222 4.4738 C.2 1 noname -0.0244 30 N4 -2.3061 -1.5778 6.6392 N.2 1 noname -0.2633 31 C26 -4.2198 -2.7517 5.6812 C.2 1 noname -0.0315 32 C27 -3.5753 -2.0984 6.7695 C.2 1 noname 0.0172 33 N5 -4.2145 -1.9876 7.9420 N.3 1 noname -0.1209 34 H1 7.2024 2.1803 5.0188 H 1 noname 0.0449 35 H2 6.8402 0.5861 5.9630 H 1 noname 0.0449 36 H3 5.4788 1.1624 2.0761 H 1 noname 0.0449 37 H4 6.4462 2.5043 2.9859 H 1 noname 0.0449 38 H5 5.6985 -1.5442 2.2461 H 1 noname 0.0630 39 H6 2.4050 -0.0484 4.7459 H 1 noname 0.0630 40 H7 9.2529 0.9962 5.0897 H 1 noname 0.0444 41 H8 8.3486 -0.5911 4.6133 H 1 noname 0.0444 42 H9 7.4212 -0.0629 1.6972 H 1 noname 0.0444 43 H10 7.9749 1.7159 1.3914 H 1 noname 0.0444 44 H11 4.0352 -2.4832 0.6375 H 1 noname 0.0629 45 H12 0.7445 -0.9901 3.1361 H 1 noname 0.0629 46 H13 8.8661 -1.0317 2.3520 H 1 noname 0.0467 47 H14 11.2119 0.2667 4.0939 H 1 noname 0.0283 48 H15 11.5126 -1.3990 3.2577 H 1 noname 0.0283 49 H16 11.2959 -0.3289 1.0484 H 1 noname 0.0283 50 H17 10.9953 1.3368 1.8847 H 1 noname 0.0283 51 H18 2.6954 -2.0533 -0.8761 H 1 noname 0.0645 52 H19 1.1240 -2.9276 -2.6570 H 1 noname 0.0839 53 H20 -2.5695 -3.4183 1.3279 H 1 noname 0.0296 54 H21 -3.0597 -2.6262 -0.1888 H 1 noname 0.0296 55 H22 -2.6118 -4.3489 -0.1888 H 1 noname 0.0296 56 H23 -0.5574 -1.1990 5.4561 H 1 noname 0.0853 57 H24 -3.9147 -3.3136 3.6116 H 1 noname 0.0637 58 H25 -5.2231 -3.1692 5.7665 H 1 noname 0.0656 59 H26 -3.6874 -1.9458 8.8026 H 1 noname 0.1257 60 H27 -5.2234 -1.9458 7.9652 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 13 1 14 11 14 2 15 12 14 1 16 13 15 1 17 14 16 1 18 15 17 1 19 15 18 1 20 16 19 2 21 16 20 1 22 17 18 1 23 19 21 1 24 19 22 1 25 20 23 2 26 21 24 3 27 22 25 2 28 22 26 1 29 23 25 1 30 24 27 1 31 27 28 2 32 27 29 1 33 28 30 1 34 29 31 2 35 30 32 2 36 31 32 1 37 32 33 1 38 5 34 1 39 5 35 1 40 6 36 1 41 6 37 1 42 7 38 1 43 8 39 1 44 9 40 1 45 9 41 1 46 10 42 1 47 10 43 1 48 11 44 1 49 12 45 1 50 15 46 1 51 17 47 1 52 17 48 1 53 18 49 1 54 18 50 1 55 20 51 1 56 23 52 1 57 26 53 1 58 26 54 1 59 26 55 1 60 28 56 1 61 29 57 1 62 31 58 1 63 33 59 1 64 33 60 1 @SUBSTRUCTURE 1 noname 1