@MOLECULE 50055864 64 67 1 SMALL USER_CHARGES @ATOM 1 Cl1 -9.9241 -8.7371 2.5393 Cl 1 noname -0.0853 2 C1 -8.3595 -8.6214 1.9192 C.2 1 noname -0.0119 3 C2 -7.7394 -9.7442 1.3836 C.2 1 noname -0.0192 4 C3 -7.6905 -7.4032 1.9438 C.2 1 noname -0.0192 5 C4 -6.4503 -9.6488 0.8726 C.2 1 noname -0.0239 6 C5 -6.4013 -7.3079 1.4329 C.2 1 noname -0.0239 7 C6 -5.7812 -8.4307 0.8972 C.2 1 noname -0.0172 8 N1 -4.5384 -8.3388 0.4046 N.3 1 noname -0.1263 9 C7 -3.8934 -7.1645 0.4284 C.2 1 noname 0.1200 10 O1 -4.4511 -6.1547 0.9101 O.2 1 noname -0.2544 11 N2 -2.6507 -7.0726 -0.0642 N.3 1 noname -0.1235 12 C8 -2.0057 -5.8982 -0.0404 C.2 1 noname -0.0033 13 C9 -2.7226 -4.7099 -0.1168 C.2 1 noname -0.0219 14 C10 -0.6197 -5.8685 0.0606 C.2 1 noname -0.0219 15 C11 -2.0536 -3.4917 -0.0922 C.2 1 noname -0.0119 16 C12 0.0494 -4.6503 0.0853 C.2 1 noname -0.0119 17 C13 -0.6676 -3.4620 0.0089 C.2 1 noname -0.0181 18 C14 0.0015 -2.2438 0.0335 C.2 1 noname 0.0775 19 N3 1.3722 -2.1999 0.1332 N.2 1 noname -0.2361 20 N4 -0.6924 -1.0658 -0.0410 N.2 1 noname -0.2451 21 C15 2.1101 -1.0450 0.1507 C.2 1 noname 0.0707 22 C16 -0.0329 0.1288 -0.0222 C.2 1 noname 0.0841 23 N5 3.4469 -1.0575 0.2419 N.3 1 noname -0.0959 24 C17 1.3783 0.1564 0.0669 C.2 1 noname -0.0047 25 C18 -0.6719 1.3923 -0.0661 C.2 1 noname 0.0315 26 C19 3.8303 -1.6938 1.4403 C.3 1 noname 0.0027 27 S1 1.7750 1.8689 0.0697 S.3 1 noname -0.2076 28 C20 0.1426 2.5387 -0.0211 C.2 1 noname 0.0389 29 C21 5.3566 -1.7081 1.5445 C.3 1 noname -0.0273 30 C22 5.7727 -2.3986 2.8449 C.3 1 noname -0.0006 31 N6 7.2312 -2.4123 2.9444 N.3 1 noname -0.3037 32 C23 7.6287 -3.0720 4.1870 C.3 1 noname -0.0046 33 C24 7.7905 -3.1394 1.8060 C.3 1 noname -0.0046 34 C25 7.0434 -2.3111 5.3783 C.3 1 noname -0.0524 35 C26 9.3169 -3.1537 1.9102 C.3 1 noname -0.0524 36 H1 -8.2641 -10.6994 1.3642 H 1 noname 0.0638 37 H2 -8.1767 -6.5228 2.3639 H 1 noname 0.0638 38 H3 -5.9640 -10.5293 0.4526 H 1 noname 0.0639 39 H4 -5.8767 -6.3527 1.4522 H 1 noname 0.0639 40 H5 -4.0879 -9.1546 0.0155 H 1 noname 0.1385 41 H6 -2.2001 -7.8884 -0.4534 H 1 noname 0.1385 42 H7 -3.8095 -4.7332 -0.1961 H 1 noname 0.0639 43 H8 -0.0575 -6.8004 0.1206 H 1 noname 0.0639 44 H9 -2.6158 -2.5598 -0.1521 H 1 noname 0.0630 45 H10 1.1362 -4.6270 0.1646 H 1 noname 0.0630 46 H11 4.0530 -0.6610 -0.4620 H 1 noname 0.1296 47 H12 -1.7564 1.4798 -0.1323 H 1 noname 0.0654 48 H13 3.4411 -1.0627 2.2393 H 1 noname 0.0433 49 H14 3.4867 -2.7237 1.3429 H 1 noname 0.0433 50 H15 -0.3049 3.5323 -0.0463 H 1 noname 0.0740 51 H16 5.7220 -2.3300 0.7272 H 1 noname 0.0293 52 H17 5.6764 -0.6691 1.6236 H 1 noname 0.0293 53 H18 5.4211 -1.7815 3.6718 H 1 noname 0.0431 54 H19 5.4667 -3.4425 2.7754 H 1 noname 0.0431 55 H20 7.1636 -4.0576 4.1658 H 1 noname 0.0427 56 H21 8.7137 -2.9825 4.2407 H 1 noname 0.0427 57 H22 7.4444 -4.1680 1.9074 H 1 noname 0.0427 58 H23 7.5268 -2.5603 0.9210 H 1 noname 0.0427 59 H24 6.6790 -3.0219 6.1200 H 1 noname 0.0243 60 H25 7.8158 -1.6846 5.8244 H 1 noname 0.0243 61 H26 6.2183 -1.6846 5.0394 H 1 noname 0.0243 62 H27 9.6095 -3.1564 2.9602 H 1 noname 0.0243 63 H28 9.7060 -4.0474 1.4223 H 1 noname 0.0243 64 H29 9.7227 -2.2675 1.4223 H 1 noname 0.0243 @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 2 11 9 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 16 17 1 19 17 18 1 20 18 19 2 21 18 20 1 22 19 21 1 23 20 22 2 24 21 23 1 25 21 24 2 26 22 25 1 27 22 24 1 28 23 26 1 29 24 27 1 30 25 28 2 31 26 29 1 32 27 28 1 33 29 30 1 34 30 31 1 35 31 32 1 36 31 33 1 37 32 34 1 38 33 35 1 39 3 36 1 40 4 37 1 41 5 38 1 42 6 39 1 43 8 40 1 44 11 41 1 45 13 42 1 46 14 43 1 47 15 44 1 48 16 45 1 49 23 46 1 50 25 47 1 51 26 48 1 52 26 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 30 53 1 57 30 54 1 58 32 55 1 59 32 56 1 60 33 57 1 61 33 58 1 62 34 59 1 63 34 60 1 64 34 61 1 65 35 62 1 66 35 63 1 67 35 64 1 @SUBSTRUCTURE 1 noname 1