@MOLECULE 116160 65 68 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.4497 -1.2182 3.0158 Cl 1 noname -0.0713 2 C1 1.8205 -0.7923 3.1187 C.2 1 noname 0.0351 3 C2 1.2975 -0.1303 4.2710 C.2 1 noname 0.0289 4 C3 0.9130 -1.0784 2.0611 C.2 1 noname 0.0134 5 C4 2.2145 0.3237 5.3314 C.2 1 noname 0.0258 6 C5 -0.0727 0.2320 4.4361 C.2 1 noname -0.0010 7 C6 -0.4757 -0.7199 2.1637 C.2 1 noname -0.0049 8 O1 2.4034 -0.3601 6.3606 O.2 1 noname -0.2929 9 N1 2.9093 1.6290 5.1325 N.3 1 noname -0.0646 10 C7 -0.9580 -0.0592 3.3650 C.2 1 noname -0.0162 11 C8 -1.4086 -1.0124 1.0935 C.2 1 noname 0.0475 12 C9 2.2369 2.6955 4.2881 C.3 1 noname 0.0190 13 C10 3.5025 2.0605 6.4305 C.3 1 noname 0.0190 14 N2 -2.4894 -0.1620 1.0273 N.2 1 noname -0.2227 15 C11 -1.3275 -2.0968 0.1434 C.2 1 noname 0.0402 16 C12 1.7151 3.9508 5.0435 C.3 1 noname 0.0119 17 C13 2.5686 2.9961 7.2671 C.3 1 noname 0.0119 18 C14 -3.5209 -0.2881 0.1448 C.2 1 noname 0.0454 19 C15 -0.3853 -3.0211 0.0147 C.1 1 noname -0.0101 20 C16 -2.4065 -2.2094 -0.7549 C.2 1 noname 0.0369 21 N3 1.4799 3.6684 6.4852 N.3 1 noname -0.2957 22 N4 -3.4474 -1.3313 -0.7302 N.2 1 noname -0.2313 23 C17 0.4558 -3.8740 -0.1337 C.1 1 noname -0.0269 24 C18 -2.4093 -3.2919 -1.7346 C.3 1 noname 0.0467 25 C19 1.0815 4.9002 7.1644 C.3 1 noname 0.0301 26 C20 1.3938 -4.8066 -0.2832 C.2 1 noname -0.0258 27 C21 -3.6430 -4.1709 -1.5199 C.3 1 noname -0.0597 28 C22 2.2866 5.8370 7.2700 C.3 1 noname 0.0585 29 C23 0.5704 4.5667 8.5674 C.3 1 noname -0.0473 30 C24 2.6149 -4.7181 0.4562 C.2 1 noname 0.0129 31 C25 1.2094 -5.9150 -1.1761 C.2 1 noname -0.0243 32 O2 1.8997 7.0335 7.9297 O.3 1 noname -0.3946 33 N5 3.5535 -5.7141 0.2650 N.2 1 noname -0.2633 34 C26 2.1926 -6.9319 -1.3575 C.2 1 noname -0.0315 35 C27 3.3833 -6.7835 -0.5924 C.2 1 noname 0.0173 36 N6 4.3567 -7.6975 -0.7058 N.3 1 noname -0.1209 37 H1 1.2845 -1.5761 1.1653 H 1 noname 0.0645 38 H2 -0.4299 0.7132 5.3466 H 1 noname 0.0631 39 H3 -2.0059 0.2239 3.4646 H 1 noname 0.0629 40 H4 3.0198 3.0557 3.6207 H 1 noname 0.0449 41 H5 1.3526 2.2080 3.8777 H 1 noname 0.0449 42 H6 3.6229 1.1415 7.0040 H 1 noname 0.0449 43 H7 4.3770 2.6511 6.1575 H 1 noname 0.0449 44 H8 2.5122 4.6938 5.0190 H 1 noname 0.0444 45 H9 0.7350 4.1890 4.6301 H 1 noname 0.0444 46 H10 2.0453 2.3546 7.9762 H 1 noname 0.0444 47 H11 3.1943 3.8119 7.6292 H 1 noname 0.0444 48 H12 -4.3596 0.4080 0.1391 H 1 noname 0.1061 49 H13 -2.5110 -2.8141 -2.7090 H 1 noname 0.0329 50 H14 -1.5307 -3.8981 -1.5140 H 1 noname 0.0329 51 H15 0.2923 5.3544 6.5652 H 1 noname 0.0488 52 H16 -3.8185 -4.2960 -0.4514 H 1 noname 0.0234 53 H17 -4.5111 -3.6967 -1.9777 H 1 noname 0.0234 54 H18 -3.4783 -5.1463 -1.9777 H 1 noname 0.0234 55 H19 3.0219 5.3688 7.9244 H 1 noname 0.0579 56 H20 2.5687 6.1392 6.2615 H 1 noname 0.0579 57 H21 0.5257 3.4845 8.6901 H 1 noname 0.0247 58 H22 1.2468 4.9889 9.3105 H 1 noname 0.0247 59 H23 -0.4256 4.9889 8.7012 H 1 noname 0.0247 60 H24 2.8263 -3.9066 1.1525 H 1 noname 0.0853 61 H25 0.2807 -5.9878 -1.7421 H 1 noname 0.0637 62 H26 1.9418 6.9030 8.8799 H 1 noname 0.2100 63 H27 2.0434 -7.7700 -2.0382 H 1 noname 0.0656 64 H28 4.1248 -8.6796 -0.7486 H 1 noname 0.1257 65 H29 5.3222 -7.4043 -0.7486 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 15 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 2 24 19 23 3 25 20 24 1 26 20 22 1 27 25 21 1 28 23 26 1 29 24 27 1 30 25 28 1 31 25 29 1 32 26 30 2 33 26 31 1 34 28 32 1 35 30 33 1 36 31 34 2 37 33 35 2 38 34 35 1 39 35 36 1 40 4 37 1 41 6 38 1 42 10 39 1 43 12 40 1 44 12 41 1 45 13 42 1 46 13 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 24 49 1 53 24 50 1 54 25 51 1 55 27 52 1 56 27 53 1 57 27 54 1 58 28 55 1 59 28 56 1 60 29 57 1 61 29 58 1 62 29 59 1 63 30 60 1 64 31 61 1 65 32 62 1 66 34 63 1 67 36 64 1 68 36 65 1 @SUBSTRUCTURE 1 noname 1