@MOLECULE 50396306 49 53 1 SMALL USER_CHARGES @ATOM 1 N1 1.2735 0.4744 -1.8308 N.2 1 noname -0.2175 2 C1 0.8550 0.0614 -3.0536 C.2 1 noname 0.0978 3 C2 0.5133 0.1848 -0.7291 C.2 1 noname 0.0895 4 N2 -0.3211 -0.6269 -3.1420 N.2 1 noname -0.2315 5 N3 1.5796 0.3231 -4.1500 N.3 1 noname -0.0770 6 N4 -0.6694 -0.4978 -0.8532 N.2 1 noname -0.2387 7 C3 0.9680 0.5601 0.5548 C.2 1 noname -0.0948 8 C4 -1.1028 -0.9185 -2.0666 C.2 1 noname 0.0700 9 N5 0.3299 0.4505 1.7353 N.3 1 noname -0.0999 10 C5 2.1537 1.2002 0.9123 C.2 1 noname 0.0720 11 C6 -2.3557 -1.6536 -2.2138 C.3 1 noname 0.0698 12 C7 1.0909 0.9998 2.7308 C.2 1 noname 0.0183 13 C8 -0.8744 -0.0993 1.9936 C.2 1 noname -0.0645 14 N6 2.2091 1.4770 2.2214 N.2 1 noname -0.1921 15 N7 3.0754 1.7486 0.1136 N.3 1 noname 0.0261 16 C9 0.7698 1.0378 4.1046 C.2 1 noname 0.0144 17 C10 -1.3640 -0.1177 3.3369 C.2 1 noname -0.0189 18 C11 3.0042 3.0718 -0.2060 C.2 1 noname -0.0431 19 C12 -0.4910 0.4456 4.3411 C.2 1 noname 0.0106 20 C13 -2.6880 -0.6615 3.6103 C.2 1 noname -0.0461 21 N8 3.9559 3.7083 -0.9033 N.3 1 noname -0.0211 22 C14 1.9500 3.9584 0.0548 C.2 1 noname -0.0076 23 C15 -3.2047 -0.6615 4.9596 C.2 1 noname -0.0431 24 C16 -3.5390 -1.2072 2.5650 C.2 1 noname -0.0474 25 N9 3.4815 4.8761 -1.1991 N.2 1 noname -0.3307 26 C17 2.2637 5.0882 -0.6723 C.2 1 noname 0.0107 27 C18 -4.4923 -1.1796 5.2783 C.2 1 noname -0.0627 28 C19 -2.3795 -0.1124 6.0315 C.3 1 noname 0.0018 29 C20 -4.8305 -1.7352 2.8327 C.2 1 noname -0.0663 30 C21 -5.2595 -1.7017 4.1933 C.2 1 noname -0.0606 31 H1 1.1229 0.4218 -5.0455 H 1 noname 0.1273 32 H2 2.5824 0.4218 -4.0810 H 1 noname 0.1273 33 H3 -2.7569 -1.8890 -1.2281 H 1 noname 0.0312 34 H4 -3.0731 -1.0427 -2.7617 H 1 noname 0.0312 35 H5 -2.1724 -2.5779 -2.7617 H 1 noname 0.0312 36 H6 -1.4294 -0.5119 1.1511 H 1 noname 0.0802 37 H7 3.8195 1.1678 -0.2457 H 1 noname 0.1371 38 H8 1.4082 1.4661 4.8774 H 1 noname 0.0659 39 H9 -0.8161 0.4212 5.3812 H 1 noname 0.0630 40 H10 4.8710 3.3673 -1.1609 H 1 noname 0.1765 41 H11 1.0755 3.8029 0.6865 H 1 noname 0.0670 42 H12 -3.1924 -1.2211 1.5316 H 1 noname 0.0629 43 H13 1.6594 5.9854 -0.8063 H 1 noname 0.0857 44 H14 -4.8713 -1.1767 6.3003 H 1 noname 0.0625 45 H15 -1.9384 -0.9279 6.6046 H 1 noname 0.0280 46 H16 -1.5868 0.5004 5.6023 H 1 noname 0.0280 47 H17 -2.9973 0.5004 6.6880 H 1 noname 0.0280 48 H18 -5.4568 -2.1430 2.0393 H 1 noname 0.0622 49 H19 -6.2464 -2.1048 4.4206 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 2 8 6 8 1 9 7 9 1 10 7 10 2 11 8 11 1 12 9 12 1 13 9 13 1 14 10 14 1 15 10 15 1 16 12 16 1 17 12 14 2 18 13 17 2 19 15 18 1 20 16 19 2 21 17 20 1 22 17 19 1 23 18 21 1 24 18 22 2 25 20 23 2 26 20 24 1 27 21 25 1 28 22 26 1 29 23 27 1 30 23 28 1 31 24 29 2 32 25 26 2 33 27 30 2 34 29 30 1 35 5 31 1 36 5 32 1 37 11 33 1 38 11 34 1 39 11 35 1 40 13 36 1 41 15 37 1 42 16 38 1 43 19 39 1 44 21 40 1 45 22 41 1 46 24 42 1 47 26 43 1 48 27 44 1 49 28 45 1 50 28 46 1 51 28 47 1 52 29 48 1 53 30 49 1 @SUBSTRUCTURE 1 noname 1