@MOLECULE DB04020 62 65 1 SMALL USER_CHARGES @ATOM 1 Cl1 11.0377 6.5098 2.2763 Cl 1 noname -0.0864 2 C1 9.5242 5.9679 1.7648 C.2 1 noname -0.0210 3 C2 8.8280 6.6704 0.7881 C.2 1 noname -0.0285 4 C3 8.9733 4.8188 2.3201 C.2 1 noname -0.0285 5 C4 7.5810 6.2238 0.3667 C.2 1 noname -0.0543 6 C5 7.7263 4.3723 1.8987 C.2 1 noname -0.0543 7 C6 7.0301 5.0748 0.9220 C.2 1 noname -0.0531 8 C7 5.7202 4.6058 0.4794 C.3 1 noname 0.0060 9 C8 5.3498 3.3326 1.2427 C.3 1 noname -0.0396 10 C9 3.9771 2.8411 0.7789 C.3 1 noname 0.0014 11 S1 3.5412 1.3432 1.6769 S.3 1 noname -0.0328 12 C10 1.9891 0.7874 1.1524 C.2 1 noname 0.0936 13 N1 1.5661 1.0252 -0.1251 N.2 1 noname -0.2293 14 N2 1.1722 0.1051 2.0124 N.2 1 noname -0.2300 15 C11 0.3233 0.5660 -0.5125 C.2 1 noname 0.0998 16 C12 -0.0576 -0.3513 1.6407 C.2 1 noname 0.0988 17 N3 -0.4883 -0.1194 0.3660 N.2 1 noname -0.2250 18 N4 -0.1507 0.7697 -1.7945 N.3 1 noname -0.0548 19 N5 -0.8301 -1.0156 2.5111 N.3 1 noname -0.0659 20 C13 -0.2277 2.1076 -2.3722 C.3 1 noname 0.0186 21 C14 -0.7440 -0.3476 -2.4974 C.3 1 noname 0.0186 22 C15 -0.5566 -2.3960 2.4238 C.3 1 noname 0.0069 23 C16 -1.5452 2.3745 -3.2025 C.3 1 noname 0.0086 24 C17 -2.2615 -0.0773 -2.6698 C.3 1 noname 0.0086 25 C18 -1.4385 -3.1546 3.4176 C.3 1 noname 0.0111 26 N6 -2.6198 1.3306 -3.0464 N.3 1 noname -0.3141 27 C19 -1.1553 -4.5840 3.3272 C.2 1 noname -0.0683 28 C20 -1.8391 -5.4807 4.1399 C.2 1 noname -0.0535 29 C21 -0.2019 -5.0481 2.4285 C.2 1 noname -0.0535 30 C22 -1.5694 -6.8416 4.0538 C.2 1 noname -0.0336 31 C23 0.0677 -6.4090 2.3424 C.2 1 noname -0.0336 32 C24 -0.6161 -7.3057 3.1550 C.2 1 noname -0.0085 33 O1 -0.3542 -8.6275 3.0714 O.3 1 noname -0.2870 34 H1 9.2600 7.5714 0.3527 H 1 noname 0.0638 35 H2 9.5192 4.2680 3.0860 H 1 noname 0.0638 36 H3 7.0350 6.7747 -0.3992 H 1 noname 0.0626 37 H4 7.2943 3.4713 2.3342 H 1 noname 0.0626 38 H5 5.0108 5.3811 0.7685 H 1 noname 0.0316 39 H6 5.8369 4.3379 -0.5707 H 1 noname 0.0316 40 H7 6.0720 2.5698 0.9517 H 1 noname 0.0278 41 H8 5.2458 3.6131 2.2909 H 1 noname 0.0278 42 H9 3.3002 3.6461 1.0649 H 1 noname 0.0385 43 H10 4.1263 2.6029 -0.2743 H 1 noname 0.0385 44 H11 -1.4950 -0.5603 3.1200 H 1 noname 0.1312 45 H12 -0.2487 2.7721 -1.5085 H 1 noname 0.0449 46 H13 0.6087 2.1471 -3.0701 H 1 noname 0.0449 47 H14 -0.2862 -0.3517 -3.4866 H 1 noname 0.0449 48 H15 -0.6259 -1.2080 -1.8387 H 1 noname 0.0449 49 H16 -0.8537 -2.6858 1.4159 H 1 noname 0.0436 50 H17 0.4813 -2.5050 2.7386 H 1 noname 0.0436 51 H18 -1.9862 3.2859 -2.7989 H 1 noname 0.0441 52 H19 -1.2639 2.3246 -4.2543 H 1 noname 0.0441 53 H20 -2.5843 -0.6844 -3.5156 H 1 noname 0.0441 54 H21 -2.7106 -0.2278 -1.6881 H 1 noname 0.0441 55 H22 -1.1387 -2.8525 4.4211 H 1 noname 0.0329 56 H23 -2.4736 -3.0333 3.0984 H 1 noname 0.0329 57 H24 -3.5880 1.5767 -3.1954 H 1 noname 0.1223 58 H25 -2.5867 -5.1168 4.8447 H 1 noname 0.0626 59 H26 0.3342 -4.3449 1.7912 H 1 noname 0.0626 60 H27 -2.1056 -7.5448 4.6911 H 1 noname 0.0650 61 H28 0.8153 -6.7729 1.6376 H 1 noname 0.0650 62 H29 -0.2812 -8.9957 3.9550 H 1 noname 0.2181 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 15 18 1 19 16 19 1 20 16 17 1 21 18 20 1 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 1 26 22 25 1 27 23 26 1 28 24 26 1 29 25 27 1 30 27 28 2 31 27 29 1 32 28 30 1 33 29 31 2 34 30 32 2 35 31 32 1 36 32 33 1 37 3 34 1 38 4 35 1 39 5 36 1 40 6 37 1 41 8 38 1 42 8 39 1 43 9 40 1 44 9 41 1 45 10 42 1 46 10 43 1 47 19 44 1 48 20 45 1 49 20 46 1 50 21 47 1 51 21 48 1 52 22 49 1 53 22 50 1 54 23 51 1 55 23 52 1 56 24 53 1 57 24 54 1 58 25 55 1 59 25 56 1 60 26 57 1 61 28 58 1 62 29 59 1 63 30 60 1 64 31 61 1 65 33 62 1 @SUBSTRUCTURE 1 noname 1