@MOLECULE 71586790 57 60 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.3422 3.0351 2.6973 Cl 1 noname -0.0605 2 O1 -2.6539 -6.6205 -0.7696 O.3 1 noname -0.2044 3 O2 0.4341 3.9083 0.5239 O.2 1 noname -0.2889 4 O3 -2.2505 -8.2674 -2.2118 O.2 1 noname -0.2540 5 C1 -2.0937 -3.3123 0.9287 C.3 1 noname -0.0302 6 C2 -1.5904 -4.3317 -0.1513 C.3 1 noname -0.0025 7 C3 -1.0332 -2.1606 1.1889 C.3 1 noname -0.0340 8 C4 -0.9201 -1.3545 -0.1930 C.3 1 noname -0.0290 9 C5 -0.3286 0.1181 -0.0036 C.3 1 noname -0.0062 10 C6 -1.2854 -3.5287 -1.4611 C.3 1 noname -0.0448 11 C7 -0.3861 -2.2632 -1.3530 C.3 1 noname -0.0487 12 C8 -2.8401 -5.2828 -0.2585 C.3 1 noname 0.0729 13 C9 -2.7168 -4.2224 2.0180 C.3 1 noname -0.0470 14 C10 -1.3137 -1.3160 2.4563 C.3 1 noname -0.0460 15 C11 -3.3848 -5.3555 1.1979 C.3 1 noname -0.0252 16 C12 -0.9638 0.8220 1.1723 C.2 1 noname 0.0074 17 C13 -0.2754 -5.1323 0.1893 C.3 1 noname -0.0569 18 C14 -1.7970 0.0935 2.1474 C.3 1 noname -0.0293 19 C15 -0.5517 0.9857 -1.2990 C.3 1 noname -0.0365 20 C16 1.2211 0.0571 0.1339 C.3 1 noname -0.0555 21 C17 -0.5711 2.5350 -1.1121 C.3 1 noname 0.0125 22 C18 -0.8526 2.1722 1.3375 C.2 1 noname 0.0595 23 C19 -0.3151 2.9299 0.2957 C.2 1 noname 0.1244 24 C20 -2.3572 -7.0291 -2.0560 C.2 1 noname 0.1409 25 C21 -2.3042 -6.1583 -3.2420 C.3 1 noname 0.0308 26 C22 -0.8672 -5.9888 -3.7444 C.3 1 noname -0.0560 27 H1 -2.9886 -2.7691 0.5734 H 1 noname 0.0312 28 H2 -0.0607 -2.6081 1.4126 H 1 noname 0.0309 29 H3 -1.9543 -1.1283 -0.4937 H 1 noname 0.0314 30 H4 -2.2220 -3.2679 -1.9539 H 1 noname 0.0273 31 H5 -0.8212 -4.2111 -2.1732 H 1 noname 0.0273 32 H6 -0.4211 -1.7113 -2.2923 H 1 noname 0.0270 33 H7 0.6383 -2.5459 -1.1107 H 1 noname 0.0270 34 H8 -3.6231 -4.7958 -0.8576 H 1 noname 0.0615 35 H9 -3.4818 -3.6676 2.5612 H 1 noname 0.0270 36 H10 -1.9268 -4.6394 2.6426 H 1 noname 0.0270 37 H11 -2.0514 -1.8252 3.0764 H 1 noname 0.0273 38 H12 -0.3596 -1.2084 2.9722 H 1 noname 0.0273 39 H13 -4.4649 -5.2097 1.1896 H 1 noname 0.0293 40 H14 -3.1409 -6.3059 1.6727 H 1 noname 0.0293 41 H15 -0.0340 -5.8023 -0.6359 H 1 noname 0.0237 42 H16 -0.4298 -5.7152 1.0973 H 1 noname 0.0237 43 H17 0.5465 -4.4329 0.3419 H 1 noname 0.0237 44 H18 -2.8256 0.0546 1.7889 H 1 noname 0.0313 45 H19 -1.8951 0.6834 3.0587 H 1 noname 0.0313 46 H20 -1.4686 0.6682 -1.7956 H 1 noname 0.0280 47 H21 0.2236 0.7338 -2.0226 H 1 noname 0.0280 48 H22 1.6144 1.0656 0.2625 H 1 noname 0.0239 49 H23 1.4853 -0.5491 1.0004 H 1 noname 0.0239 50 H24 1.6484 -0.3877 -0.7647 H 1 noname 0.0239 51 H25 -1.5374 2.9272 -1.4295 H 1 noname 0.0350 52 H26 0.1274 3.0361 -1.7822 H 1 noname 0.0350 53 H27 -2.9181 -6.5861 -4.0346 H 1 noname 0.0369 54 H28 -2.6306 -5.1572 -2.9602 H 1 noname 0.0369 55 H29 -0.8628 -5.3405 -4.6207 H 1 noname 0.0236 56 H30 -0.4583 -6.9633 -4.0113 H 1 noname 0.0236 57 H31 -0.2580 -5.5419 -2.9587 H 1 noname 0.0236 @BOND 1 1 22 1 2 12 2 1 3 2 24 1 4 3 23 2 5 4 24 2 6 5 6 1 7 5 7 1 8 5 13 1 9 5 27 1 10 6 10 1 11 6 12 1 12 6 17 1 13 7 8 1 14 7 14 1 15 7 28 1 16 8 9 1 17 8 11 1 18 8 29 1 19 9 16 1 20 9 19 1 21 9 20 1 22 10 11 1 23 10 30 1 24 10 31 1 25 11 32 1 26 11 33 1 27 12 15 1 28 12 34 1 29 13 15 1 30 13 35 1 31 13 36 1 32 14 18 1 33 14 37 1 34 14 38 1 35 15 39 1 36 15 40 1 37 16 18 1 38 16 22 2 39 17 41 1 40 17 42 1 41 17 43 1 42 18 44 1 43 18 45 1 44 19 21 1 45 19 46 1 46 19 47 1 47 20 48 1 48 20 49 1 49 20 50 1 50 21 23 1 51 21 51 1 52 21 52 1 53 22 23 1 54 24 25 1 55 25 26 1 56 25 53 1 57 25 54 1 58 26 55 1 59 26 56 1 60 26 57 1 @SUBSTRUCTURE 1 noname 1