@MOLECULE 127414 63 67 1 SMALL USER_CHARGES @ATOM 1 O1 14.3701 -0.3133 -0.4764 O.2 1 noname -0.2509 2 C1 14.1599 -0.9887 0.5541 C.2 1 noname 0.1315 3 N1 12.9373 -1.1574 1.1263 N.3 1 noname -0.0966 4 N2 15.1138 -1.6435 1.2416 N.3 1 noname -0.1028 5 C2 13.1292 -1.9403 2.2065 C.2 1 noname 0.0662 6 C3 11.6574 -0.6429 0.6852 C.3 1 noname 0.0261 7 C4 14.4985 -2.2098 2.2814 C.2 1 noname 0.0538 8 C5 16.4862 -1.7164 0.9266 C.3 1 noname 0.0008 9 C6 12.2509 -2.4811 3.1569 C.2 1 noname 0.0551 10 C7 11.1943 0.6204 1.5025 C.3 1 noname -0.0232 11 C8 11.4267 -0.6426 -0.8693 C.3 1 noname -0.0232 12 C9 15.0479 -2.9589 3.3403 C.2 1 noname 0.0381 13 N3 10.8994 -2.3928 3.0994 N.2 1 noname -0.2133 14 C10 12.8328 -3.2179 4.2333 C.2 1 noname 0.0304 15 C11 10.4865 1.7080 0.6466 C.3 1 noname 0.0073 16 C12 11.7293 0.7653 -1.4408 C.3 1 noname 0.0073 17 N4 14.1789 -3.4108 4.2784 N.2 1 noname -0.2293 18 C13 10.0871 -2.9866 4.0367 C.2 1 noname 0.0274 19 C14 12.0537 -3.8014 5.2471 C.2 1 noname 0.0059 20 N5 11.0319 1.8949 -0.7387 N.3 1 noname -0.0655 21 C15 8.6717 -2.9077 3.8748 C.2 1 noname 0.0192 22 C16 10.6608 -3.6838 5.1539 C.2 1 noname 0.0014 23 C17 10.8958 3.0778 -1.3535 C.2 1 noname 0.0491 24 C18 8.0575 -1.7882 3.2441 C.2 1 noname 0.0454 25 C19 7.7644 -3.9264 4.3201 C.2 1 noname 0.0454 26 O2 11.3486 3.2381 -2.5075 O.2 1 noname -0.2904 27 C20 10.2186 4.1793 -0.6754 C.3 1 noname 0.0722 28 N6 6.6995 -1.7143 3.1038 N.2 1 noname -0.1854 29 N7 6.4125 -3.8125 4.1717 N.2 1 noname -0.1854 30 N8 11.1385 5.3076 -0.5403 N.3 1 noname -0.3010 31 C21 5.8710 -2.7081 3.5645 C.2 1 noname 0.1257 32 C22 10.4604 6.4106 0.1387 C.3 1 noname -0.0131 33 C23 12.3030 4.8960 0.2419 C.3 1 noname -0.0131 34 O3 4.5332 -2.5987 3.4209 O.3 1 noname -0.2089 35 C24 3.9869 -1.9458 4.5574 C.3 1 noname 0.0456 36 H1 11.0161 -1.4627 1.0090 H 1 noname 0.0477 37 H2 17.0691 -1.7474 1.8472 H 1 noname 0.0404 38 H3 16.6780 -2.6178 0.3446 H 1 noname 0.0404 39 H4 16.7725 -0.8404 0.3446 H 1 noname 0.0404 40 H5 10.4397 0.2646 2.2040 H 1 noname 0.0296 41 H6 12.1058 1.0889 1.8738 H 1 noname 0.0296 42 H7 12.1660 -1.3172 -1.3010 H 1 noname 0.0296 43 H8 10.3641 -0.8213 -1.0335 H 1 noname 0.0296 44 H9 16.1110 -3.1817 3.4310 H 1 noname 0.0857 45 H10 9.4643 1.3600 0.4981 H 1 noname 0.0436 46 H11 10.6715 2.6576 1.1486 H 1 noname 0.0436 47 H12 12.7917 0.9408 -1.2715 H 1 noname 0.0436 48 H13 11.3304 0.7743 -2.4552 H 1 noname 0.0436 49 H14 12.5161 -4.3294 6.0810 H 1 noname 0.0646 50 H15 10.0380 -4.1246 5.9324 H 1 noname 0.0646 51 H16 8.6478 -0.9586 2.8550 H 1 noname 0.0848 52 H17 8.1223 -4.8383 4.7980 H 1 noname 0.0848 53 H18 9.4137 4.5061 -1.3337 H 1 noname 0.0527 54 H19 9.9918 3.8351 0.3336 H 1 noname 0.0527 55 H20 10.5419 6.2781 1.2175 H 1 noname 0.0394 56 H21 10.9251 7.3541 -0.1477 H 1 noname 0.0394 57 H22 9.4088 6.4219 -0.1477 H 1 noname 0.0394 58 H23 12.0740 4.9769 1.3045 H 1 noname 0.0394 59 H24 12.5551 3.8629 0.0022 H 1 noname 0.0394 60 H25 13.1482 5.5411 0.0022 H 1 noname 0.0394 61 H26 3.6424 -2.6912 5.2741 H 1 noname 0.0536 62 H27 4.7516 -1.3224 5.0208 H 1 noname 0.0536 63 H28 3.1473 -1.3224 4.2497 H 1 noname 0.0536 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 23 26 2 30 23 27 1 31 24 28 1 32 25 29 2 33 27 30 1 34 28 31 2 35 29 31 1 36 30 32 1 37 30 33 1 38 31 34 1 39 34 35 1 40 6 36 1 41 8 37 1 42 8 38 1 43 8 39 1 44 10 40 1 45 10 41 1 46 11 42 1 47 11 43 1 48 12 44 1 49 15 45 1 50 15 46 1 51 16 47 1 52 16 48 1 53 19 49 1 54 22 50 1 55 24 51 1 56 25 52 1 57 27 53 1 58 27 54 1 59 32 55 1 60 32 56 1 61 32 57 1 62 33 58 1 63 33 59 1 64 33 60 1 65 35 61 1 66 35 62 1 67 35 63 1 @SUBSTRUCTURE 1 noname 1