@MOLECULE 172194 56 59 1 SMALL USER_CHARGES @ATOM 1 Cl1 6.1451 -1.1891 2.5328 Cl 1 noname -0.0717 2 C1 4.4653 -1.0730 2.6364 C.2 1 noname 0.0312 3 C2 3.8268 -0.3542 3.6980 C.2 1 noname 0.0216 4 C3 3.6144 -1.6850 1.6726 C.2 1 noname 0.0006 5 C4 4.5701 0.4485 4.6895 C.2 1 noname 0.0245 6 C5 2.4165 -0.3030 3.8811 C.2 1 noname -0.0049 7 C6 2.1563 -1.5933 1.7620 C.2 1 noname -0.0152 8 O1 4.1606 0.5436 5.8667 O.2 1 noname -0.2930 9 N1 5.7981 1.1327 4.2682 N.3 1 noname -0.0647 10 C7 1.5968 -0.9238 2.9041 C.2 1 noname -0.0294 11 C8 1.2553 -2.1312 0.7229 C.2 1 noname -0.0057 12 C9 6.6431 1.6150 5.3804 C.3 1 noname 0.0189 13 C10 5.9529 1.8909 2.9929 C.3 1 noname 0.0189 14 C11 -0.1353 -2.5302 0.9045 C.2 1 noname 0.0124 15 C12 1.8316 -2.2558 -0.5851 C.2 1 noname -0.0217 16 C13 8.0459 1.0917 4.9866 C.3 1 noname 0.0113 17 C14 7.3519 1.4379 2.4796 C.3 1 noname 0.0113 18 C15 -0.8791 -2.4520 1.9937 C.1 1 noname -0.0198 19 C16 -0.8485 -3.0904 -0.1816 C.2 1 noname 0.0202 20 C17 1.0817 -2.8131 -1.6464 C.2 1 noname -0.0097 21 N2 8.4087 1.3835 3.5514 N.3 1 noname -0.3037 22 C18 -1.6001 -2.3930 2.9600 C.1 1 noname -0.0287 23 N3 -0.2061 -3.2069 -1.3825 N.2 1 noname -0.2604 24 C19 -2.2313 -3.5315 -0.0240 C.3 1 noname 0.0381 25 C20 9.4853 0.4890 3.1293 C.3 1 noname -0.0132 26 C21 -2.3797 -2.3220 4.0407 C.2 1 noname -0.0258 27 C22 -1.9167 -1.6381 5.2082 C.2 1 noname 0.0129 28 C23 -3.6821 -2.9222 4.0701 C.2 1 noname -0.0244 29 N4 -2.7631 -1.5979 6.3026 N.2 1 noname -0.2633 30 C24 -4.5384 -2.8685 5.2098 C.2 1 noname -0.0315 31 C25 -4.0160 -2.1727 6.3365 C.2 1 noname 0.0172 32 N5 -4.7551 -2.0744 7.4499 N.3 1 noname -0.1209 33 H1 4.0857 -2.2310 0.8554 H 1 noname 0.0644 34 H2 1.9769 0.1970 4.7442 H 1 noname 0.0631 35 H3 0.5152 -0.8857 3.0336 H 1 noname 0.0629 36 H4 6.6484 2.7043 5.3407 H 1 noname 0.0449 37 H5 6.3169 1.1042 6.2863 H 1 noname 0.0449 38 H6 5.1919 1.5279 2.3021 H 1 noname 0.0449 39 H7 5.9987 2.9502 3.2456 H 1 noname 0.0449 40 H8 2.8521 -1.9230 -0.7749 H 1 noname 0.0645 41 H9 8.7636 1.6502 5.5875 H 1 noname 0.0443 42 H10 8.0020 0.0051 5.0605 H 1 noname 0.0443 43 H11 7.2375 0.4086 2.1396 H 1 noname 0.0443 44 H12 7.6897 2.2069 1.7850 H 1 noname 0.0443 45 H13 1.4889 -2.9368 -2.6498 H 1 noname 0.0839 46 H14 -2.4698 -3.6075 1.0369 H 1 noname 0.0296 47 H15 -2.8987 -2.8102 -0.4956 H 1 noname 0.0296 48 H16 -2.3578 -4.5060 -0.4956 H 1 noname 0.0296 49 H17 9.9811 0.0771 4.0084 H 1 noname 0.0394 50 H18 9.0700 -0.3231 2.5325 H 1 noname 0.0394 51 H19 10.2075 1.0460 2.5325 H 1 noname 0.0394 52 H20 -0.9397 -1.1579 5.2627 H 1 noname 0.0853 53 H21 -4.0386 -3.4449 3.1825 H 1 noname 0.0637 54 H22 -5.5265 -3.3287 5.2193 H 1 noname 0.0656 55 H23 -4.3049 -2.0374 8.3532 H 1 noname 0.1257 56 H24 -5.7624 -2.0374 7.3857 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 3 24 19 23 2 25 19 24 1 26 20 23 1 27 21 25 1 28 22 26 1 29 26 27 2 30 26 28 1 31 27 29 1 32 28 30 2 33 29 31 2 34 30 31 1 35 31 32 1 36 4 33 1 37 6 34 1 38 10 35 1 39 12 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 15 40 1 44 16 41 1 45 16 42 1 46 17 43 1 47 17 44 1 48 20 45 1 49 24 46 1 50 24 47 1 51 24 48 1 52 25 49 1 53 25 50 1 54 25 51 1 55 27 52 1 56 28 53 1 57 30 54 1 58 32 55 1 59 32 56 1 @SUBSTRUCTURE 1 noname 1