@MOLECULE 150995 57 63 1 SMALL USER_CHARGES @ATOM 1 O1 0.5773 3.2179 -6.4746 O.3 1 noname -0.3786 2 C1 1.1211 4.5449 -6.2176 C.3 1 noname 0.0600 3 C2 1.4598 2.0759 -6.6781 C.3 1 noname 0.0600 4 C3 2.4330 4.5745 -5.3611 C.3 1 noname 0.0296 5 C4 2.9298 2.2457 -6.2054 C.3 1 noname 0.0296 6 N1 2.9893 3.2557 -5.1818 N.3 1 noname -0.0568 7 C5 3.5003 2.8579 -3.9867 C.2 1 noname 0.0823 8 N2 2.7002 2.0752 -3.2181 N.2 1 noname -0.2686 9 N3 4.7803 3.0872 -3.5945 N.2 1 noname -0.2605 10 C6 3.0775 1.4551 -2.0679 C.2 1 noname 0.0705 11 C7 5.2411 2.4738 -2.4861 C.2 1 noname 0.1124 12 N4 2.1480 0.7622 -1.3263 N.3 1 noname -0.0790 13 C8 4.4309 1.6388 -1.7311 C.2 1 noname -0.0242 14 N5 6.4530 2.5163 -1.9492 N.3 1 noname 0.0229 15 C9 0.7701 1.2912 -1.3241 C.3 1 noname 0.0311 16 C10 2.5522 -0.4096 -0.5434 C.3 1 noname 0.0311 17 N6 5.1511 1.1642 -0.7416 N.2 1 noname -0.2206 18 C11 6.3775 1.6958 -0.8739 C.2 1 noname -0.0265 19 C12 -0.0519 0.7991 -0.0849 C.3 1 noname 0.0713 20 C13 1.5597 -0.6914 0.6418 C.3 1 noname 0.0713 21 C14 7.4434 1.4333 0.0106 C.2 1 noname -0.0038 22 O2 0.8737 0.5363 0.9973 O.3 1 noname -0.3721 23 C15 -0.6740 -0.5878 -0.3305 C.3 1 noname -0.0229 24 C16 0.3883 -1.5795 0.1917 C.3 1 noname -0.0229 25 C17 7.2748 0.5530 1.1315 C.2 1 noname -0.0145 26 C18 8.7276 2.0396 -0.1840 C.2 1 noname -0.0250 27 C19 8.3416 0.3001 2.0028 C.2 1 noname -0.0814 28 C20 6.1679 -0.1886 1.5993 C.2 1 noname -0.0316 29 C21 9.8053 1.7760 0.7074 C.2 1 noname -0.0407 30 N7 7.9201 -0.5544 2.9627 N.3 1 noname -0.0765 31 C22 9.6248 0.9016 1.8133 C.2 1 noname -0.0372 32 C23 6.6176 -0.8571 2.7344 C.2 1 noname -0.1104 33 H1 1.3790 4.9219 -7.2073 H 1 noname 0.0580 34 H2 0.3471 5.0395 -5.6307 H 1 noname 0.0580 35 H3 1.0230 1.2924 -6.0589 H 1 noname 0.0580 36 H4 1.4934 1.9593 -7.7613 H 1 noname 0.0580 37 H5 3.1880 5.1186 -5.9287 H 1 noname 0.0459 38 H6 2.1662 4.9014 -4.3561 H 1 noname 0.0459 39 H7 3.2378 1.3203 -5.7187 H 1 noname 0.0459 40 H8 3.5097 2.6422 -7.0389 H 1 noname 0.0459 41 H9 7.2454 3.0476 -2.2806 H 1 noname 0.1559 42 H10 0.8813 2.3715 -1.2302 H 1 noname 0.0462 43 H11 0.3021 0.8667 -2.2122 H 1 noname 0.0462 44 H12 2.4832 -1.2486 -1.2358 H 1 noname 0.0462 45 H13 3.5145 -0.1397 -0.1084 H 1 noname 0.0462 46 H14 -0.7893 1.5573 0.1787 H 1 noname 0.0616 47 H15 2.1258 -1.0982 1.4797 H 1 noname 0.0616 48 H16 -1.5554 -0.6754 0.3046 H 1 noname 0.0294 49 H17 -0.7625 -0.7279 -1.4079 H 1 noname 0.0294 50 H18 0.7307 -2.1781 -0.6524 H 1 noname 0.0294 51 H19 -0.0172 -2.0683 1.0775 H 1 noname 0.0294 52 H20 8.8876 2.7137 -1.0255 H 1 noname 0.0630 53 H21 5.1670 -0.2355 1.1702 H 1 noname 0.0643 54 H22 10.7745 2.2466 0.5422 H 1 noname 0.0623 55 H23 8.4837 -0.9075 3.7229 H 1 noname 0.1522 56 H24 10.4483 0.6977 2.4976 H 1 noname 0.0642 57 H25 6.0288 -1.5276 3.3604 H 1 noname 0.0789 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 10 12 1 13 10 13 2 14 11 14 1 15 11 13 1 16 12 15 1 17 12 16 1 18 13 17 1 19 14 18 1 20 15 19 1 21 16 20 1 22 17 18 2 23 18 21 1 24 19 22 1 25 19 23 1 26 20 24 1 27 20 22 1 28 21 25 2 29 21 26 1 30 23 24 1 31 25 27 1 32 25 28 1 33 26 29 2 34 27 30 1 35 27 31 2 36 28 32 2 37 29 31 1 38 30 32 1 39 2 33 1 40 2 34 1 41 3 35 1 42 3 36 1 43 4 37 1 44 4 38 1 45 5 39 1 46 5 40 1 47 14 41 1 48 15 42 1 49 15 43 1 50 16 44 1 51 16 45 1 52 19 46 1 53 20 47 1 54 23 48 1 55 23 49 1 56 24 50 1 57 24 51 1 58 26 52 1 59 28 53 1 60 29 54 1 61 30 55 1 62 31 56 1 63 32 57 1 @SUBSTRUCTURE 1 noname 1