@MOLECULE 172202 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 4.1606 0.5436 5.8667 O.2 1 noname -0.2949 2 C1 4.5701 0.4485 4.6895 C.2 1 noname 0.0155 3 N1 5.7981 1.1327 4.2682 N.3 1 noname -0.0662 4 C2 3.8268 -0.3542 3.6980 C.2 1 noname -0.0078 5 C3 6.6431 1.6150 5.3804 C.3 1 noname 0.0189 6 C4 5.9529 1.8909 2.9929 C.3 1 noname 0.0189 7 C5 4.4653 -1.0730 2.6364 C.2 1 noname -0.0126 8 C6 2.4165 -0.3030 3.8811 C.2 1 noname -0.0126 9 C7 8.0459 1.0917 4.9866 C.3 1 noname 0.0113 10 C8 7.3519 1.4379 2.4796 C.3 1 noname 0.0113 11 C9 3.6144 -1.6850 1.6726 C.2 1 noname -0.0296 12 C10 1.5968 -0.9238 2.9041 C.2 1 noname -0.0296 13 N2 8.4087 1.3835 3.5514 N.3 1 noname -0.3037 14 C11 2.1563 -1.5933 1.7620 C.2 1 noname -0.0228 15 C12 9.4853 0.4890 3.1293 C.3 1 noname -0.0132 16 C13 1.2553 -2.1312 0.7229 C.2 1 noname -0.0058 17 C14 -0.1353 -2.5302 0.9045 C.2 1 noname 0.0118 18 C15 1.8316 -2.2558 -0.5851 C.2 1 noname -0.0222 19 C16 -0.8791 -2.4520 1.9937 C.1 1 noname -0.0199 20 C17 -0.8485 -3.0904 -0.1816 C.2 1 noname 0.0201 21 C18 1.0817 -2.8131 -1.6464 C.2 1 noname -0.0098 22 C19 -1.6001 -2.3930 2.9600 C.1 1 noname -0.0287 23 N3 -0.2061 -3.2069 -1.3825 N.2 1 noname -0.2609 24 C20 -2.2313 -3.5315 -0.0240 C.3 1 noname 0.0381 25 C21 -2.3797 -2.3220 4.0407 C.2 1 noname -0.0258 26 C22 -1.9167 -1.6381 5.2082 C.2 1 noname 0.0129 27 C23 -3.6821 -2.9222 4.0701 C.2 1 noname -0.0244 28 N4 -2.7631 -1.5979 6.3026 N.2 1 noname -0.2633 29 C24 -4.5384 -2.8685 5.2098 C.2 1 noname -0.0315 30 C25 -4.0160 -2.1727 6.3365 C.2 1 noname 0.0172 31 N5 -4.7551 -2.0744 7.4499 N.3 1 noname -0.1209 32 H1 6.6484 2.7043 5.3407 H 1 noname 0.0449 33 H2 6.3169 1.1042 6.2863 H 1 noname 0.0449 34 H3 5.1919 1.5279 2.3021 H 1 noname 0.0449 35 H4 5.9987 2.9502 3.2456 H 1 noname 0.0449 36 H5 5.5502 -1.1509 2.5650 H 1 noname 0.0630 37 H6 1.9769 0.1970 4.7442 H 1 noname 0.0630 38 H7 8.7636 1.6502 5.5875 H 1 noname 0.0443 39 H8 8.0020 0.0051 5.0605 H 1 noname 0.0443 40 H9 7.2375 0.4086 2.1396 H 1 noname 0.0443 41 H10 7.6897 2.2069 1.7850 H 1 noname 0.0443 42 H11 4.0857 -2.2310 0.8554 H 1 noname 0.0629 43 H12 0.5152 -0.8857 3.0336 H 1 noname 0.0629 44 H13 9.9811 0.0771 4.0084 H 1 noname 0.0394 45 H14 9.0700 -0.3231 2.5325 H 1 noname 0.0394 46 H15 10.2075 1.0460 2.5325 H 1 noname 0.0394 47 H16 2.8521 -1.9230 -0.7749 H 1 noname 0.0645 48 H17 1.4889 -2.9368 -2.6498 H 1 noname 0.0839 49 H18 -2.4698 -3.6075 1.0369 H 1 noname 0.0296 50 H19 -2.8987 -2.8102 -0.4956 H 1 noname 0.0296 51 H20 -2.3578 -4.5060 -0.4956 H 1 noname 0.0296 52 H21 -0.9397 -1.1579 5.2627 H 1 noname 0.0853 53 H22 -4.0386 -3.4449 3.1825 H 1 noname 0.0637 54 H23 -5.5265 -3.3287 5.2193 H 1 noname 0.0656 55 H24 -4.3049 -2.0374 8.3532 H 1 noname 0.1257 56 H25 -5.7624 -2.0374 7.3857 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 16 17 2 19 16 18 1 20 17 19 1 21 17 20 1 22 18 21 2 23 19 22 3 24 20 23 2 25 20 24 1 26 21 23 1 27 22 25 1 28 25 26 2 29 25 27 1 30 26 28 1 31 27 29 2 32 28 30 2 33 29 30 1 34 30 31 1 35 5 32 1 36 5 33 1 37 6 34 1 38 6 35 1 39 7 36 1 40 8 37 1 41 9 38 1 42 9 39 1 43 10 40 1 44 10 41 1 45 11 42 1 46 12 43 1 47 15 44 1 48 15 45 1 49 15 46 1 50 18 47 1 51 21 48 1 52 24 49 1 53 24 50 1 54 24 51 1 55 26 52 1 56 27 53 1 57 29 54 1 58 31 55 1 59 31 56 1 @SUBSTRUCTURE 1 noname 1