@MOLECULE 116039 64 67 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.3579 -1.3832 3.1374 Cl 1 noname -0.0713 2 C1 1.7590 -0.8491 3.2025 C.2 1 noname 0.0351 3 C2 1.2673 -0.1126 4.3229 C.2 1 noname 0.0289 4 C3 0.8469 -1.1143 2.1434 C.2 1 noname 0.0134 5 C4 2.1998 0.3196 5.3790 C.2 1 noname 0.0258 6 C5 -0.0782 0.3436 4.4560 C.2 1 noname -0.0010 7 C6 -0.5165 -0.6629 2.2140 C.2 1 noname -0.0049 8 O1 2.3318 -0.3368 6.4345 O.2 1 noname -0.2929 9 N1 2.9806 1.5688 5.1429 N.3 1 noname -0.0646 10 C7 -0.9683 0.0714 3.3839 C.2 1 noname -0.0162 11 C8 -1.4542 -0.9334 1.1422 C.2 1 noname 0.0475 12 C9 3.5859 2.0083 6.4326 C.3 1 noname 0.0189 13 C10 2.3890 2.6450 4.2515 C.3 1 noname 0.0189 14 N2 -2.4764 -0.0177 1.0306 N.2 1 noname -0.2227 15 C11 -1.4333 -2.0549 0.2328 C.2 1 noname 0.0402 16 C12 2.7056 3.0327 7.2221 C.3 1 noname 0.0118 17 C13 1.9417 3.9584 4.9541 C.3 1 noname 0.0118 18 C14 -3.5037 -0.1089 0.1390 C.2 1 noname 0.0454 19 C15 -0.5521 -3.0425 0.1504 C.1 1 noname -0.0101 20 C16 -2.5070 -2.1302 -0.6756 C.2 1 noname 0.0369 21 N3 1.6721 3.7450 6.4017 N.3 1 noname -0.2951 22 N4 -3.4885 -1.1861 -0.6969 N.2 1 noname -0.2313 23 C17 0.2331 -3.9530 0.0443 C.1 1 noname -0.0268 24 C18 -2.5693 -3.2455 -1.6158 C.3 1 noname 0.0467 25 C19 1.3474 5.0242 7.0306 C.3 1 noname 0.0595 26 C20 1.1098 -4.9495 -0.0586 C.2 1 noname -0.0250 27 C21 -3.8602 -4.0341 -1.3867 C.3 1 noname -0.0597 28 C22 0.7995 4.7763 8.4375 C.3 1 noname 0.2507 29 C23 2.3256 -4.9132 0.6939 C.2 1 noname 0.0133 30 C24 0.8636 -6.0756 -0.9136 C.2 1 noname -0.0239 31 F1 0.4950 5.9759 9.0273 F 1 noname -0.2089 32 F2 -0.3317 4.0058 8.3582 F 1 noname -0.2089 33 N5 3.1992 -5.9744 0.5515 N.2 1 noname -0.2618 34 C25 1.7803 -7.1601 -1.0448 C.2 1 noname -0.0301 35 C26 2.9693 -7.0613 -0.2692 C.2 1 noname 0.0185 36 N6 3.8821 -8.0400 -0.3363 N.3 1 noname -0.1129 37 C27 5.1061 -7.5106 -0.7943 C.3 1 noname -0.0101 38 H1 1.1953 -1.6676 1.2713 H 1 noname 0.0645 39 H2 -0.4135 0.8802 5.3436 H 1 noname 0.0631 40 H3 -1.9965 0.4253 3.4589 H 1 noname 0.0629 41 H4 3.6394 1.1051 7.0404 H 1 noname 0.0449 42 H5 4.5001 2.5305 6.1507 H 1 noname 0.0449 43 H6 3.2014 2.9289 3.5825 H 1 noname 0.0449 44 H7 1.4795 2.2012 3.8467 H 1 noname 0.0449 45 H8 2.1334 2.4530 7.9465 H 1 noname 0.0444 46 H9 3.3791 3.8188 7.5633 H 1 noname 0.0444 47 H10 2.7859 4.6467 4.9139 H 1 noname 0.0444 48 H11 0.9841 4.2443 4.5190 H 1 noname 0.0444 49 H12 -4.2950 0.6394 0.0968 H 1 noname 0.1061 50 H13 -2.6285 -2.7982 -2.6080 H 1 noname 0.0329 51 H14 -1.7348 -3.8989 -1.3614 H 1 noname 0.0329 52 H15 2.2931 5.5560 7.1351 H 1 noname 0.0489 53 H16 0.5424 5.4555 6.4356 H 1 noname 0.0489 54 H17 -4.0355 -4.1412 -0.3162 H 1 noname 0.0234 55 H18 -4.6964 -3.5021 -1.8403 H 1 noname 0.0234 56 H19 -3.7685 -5.0210 -1.8403 H 1 noname 0.0234 57 H20 1.4755 4.2609 9.1198 H 1 noname 0.1049 58 H21 2.5816 -4.0921 1.3635 H 1 noname 0.0853 59 H22 -0.0614 -6.1087 -1.4894 H 1 noname 0.0637 60 H23 1.5844 -8.0112 -1.6970 H 1 noname 0.0656 61 H24 3.6843 -8.9988 -0.0878 H 1 noname 0.1292 62 H25 5.7278 -7.2417 0.0597 H 1 noname 0.0396 63 H26 5.6216 -8.2573 -1.3982 H 1 noname 0.0396 64 H27 4.9150 -6.6236 -1.3982 H 1 noname 0.0396 @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 21 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 2 32 26 30 1 33 28 31 1 34 28 32 1 35 29 33 1 36 30 34 2 37 33 35 2 38 34 35 1 39 35 36 1 40 36 37 1 41 4 38 1 42 6 39 1 43 10 40 1 44 12 41 1 45 12 42 1 46 13 43 1 47 13 44 1 48 16 45 1 49 16 46 1 50 17 47 1 51 17 48 1 52 18 49 1 53 24 50 1 54 24 51 1 55 25 52 1 56 25 53 1 57 27 54 1 58 27 55 1 59 27 56 1 60 28 57 1 61 29 58 1 62 30 59 1 63 34 60 1 64 36 61 1 65 37 62 1 66 37 63 1 67 37 64 1 @SUBSTRUCTURE 1 noname 1