@MOLECULE 222646 78 82 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.0185 0.8345 -1.9730 Cl 1 noname -0.0310 2 C1 2.0405 1.1169 -0.6277 C.2 1 noname 0.0722 3 N1 1.8530 0.1391 0.3095 N.2 1 noname -0.2263 4 C2 1.4040 2.3678 -0.4550 C.2 1 noname 0.0397 5 C3 1.0842 0.2899 1.4375 C.2 1 noname 0.0708 6 S1 1.5920 3.6450 -1.6067 S.3 1 noname -0.0899 7 C4 0.6026 2.5282 0.7084 C.2 1 noname 0.0658 8 N2 0.4905 1.5098 1.6002 N.2 1 noname -0.2309 9 C5 0.8409 -0.7488 2.3746 C.2 1 noname -0.0181 10 C6 0.3053 3.5178 -2.8590 C.3 1 noname -0.0134 11 N3 -0.1539 3.6235 0.9883 N.3 1 noname -0.0856 12 C7 -0.0642 -0.4716 3.4547 C.2 1 noname -0.0123 13 C8 1.4443 -2.0414 2.1981 C.2 1 noname -0.0123 14 C9 0.4243 4.7528 1.7007 C.3 1 noname 0.0282 15 C10 -1.5804 3.5056 0.7444 C.3 1 noname 0.0282 16 C11 -0.3767 -1.4923 4.3669 C.2 1 noname -0.0219 17 C12 1.1404 -3.0774 3.1227 C.2 1 noname -0.0219 18 C13 -0.5421 5.2977 2.8040 C.3 1 noname 0.0599 19 C14 -2.3599 3.7513 2.0769 C.3 1 noname 0.0599 20 C15 0.2480 -2.7810 4.2010 C.2 1 noname -0.0038 21 O1 -1.5453 4.3018 3.1608 O.3 1 noname -0.3786 22 N4 0.0481 -3.7798 5.1069 N.3 1 noname -0.1235 23 C16 0.1476 -3.4762 6.4894 C.2 1 noname 0.1202 24 O2 0.7776 -2.4524 6.8321 O.2 1 noname -0.2544 25 N5 -0.4322 -4.2774 7.4932 N.3 1 noname -0.1232 26 C17 -0.5373 -3.8291 8.7700 C.2 1 noname -0.0050 27 C18 -0.2954 -4.8422 9.7463 C.2 1 noname -0.0197 28 C19 -0.8829 -2.4679 9.1117 C.2 1 noname -0.0197 29 C20 -0.4482 -4.5090 11.1148 C.2 1 noname -0.0094 30 C21 -1.0612 -2.1304 10.4696 C.2 1 noname -0.0094 31 C22 -0.8810 -3.1721 11.4160 C.2 1 noname -0.0108 32 C23 -1.2864 -2.7340 12.7385 C.2 1 noname 0.0139 33 O3 -0.9479 -1.6163 13.1842 O.2 1 noname -0.2951 34 N6 -2.1140 -3.6590 13.5371 N.3 1 noname -0.0679 35 C24 -2.1758 -3.3346 14.9671 C.3 1 noname 0.0076 36 C25 -2.9955 -4.7858 13.0998 C.3 1 noname 0.0076 37 C26 -1.4478 -4.5253 15.6743 C.3 1 noname -0.0241 38 C27 -2.4002 -6.0871 13.7619 C.3 1 noname -0.0241 39 C28 -1.8218 -5.9679 15.2097 C.3 1 noname 0.0115 40 N7 -0.6559 -6.8401 15.3421 N.3 1 noname -0.3062 41 C29 -0.2287 -6.8737 16.7398 C.3 1 noname -0.0133 42 C30 -1.0062 -8.1911 14.9069 C.3 1 noname -0.0133 43 H1 -0.6659 3.4219 -2.3735 H 1 noname 0.0347 44 H2 0.3138 4.4130 -3.4808 H 1 noname 0.0347 45 H3 0.4888 2.6417 -3.4808 H 1 noname 0.0347 46 H4 -0.5138 0.5131 3.5820 H 1 noname 0.0630 47 H5 2.1265 -2.2343 1.3701 H 1 noname 0.0630 48 H6 1.3032 4.3485 2.2028 H 1 noname 0.0459 49 H7 0.5375 5.5325 0.9474 H 1 noname 0.0459 50 H8 -1.8257 4.3143 0.0561 H 1 noname 0.0459 51 H9 -1.7399 2.4692 0.4466 H 1 noname 0.0459 52 H10 -1.0795 -1.2913 5.1755 H 1 noname 0.0639 53 H11 1.5785 -4.0690 3.0084 H 1 noname 0.0639 54 H12 0.0432 5.4501 3.7108 H 1 noname 0.0580 55 H13 -1.1039 6.1260 2.3722 H 1 noname 0.0580 56 H14 -3.1007 4.5248 1.8744 H 1 noname 0.0580 57 H15 -2.6774 2.7756 2.4446 H 1 noname 0.0580 58 H16 -0.1649 -4.7070 4.7676 H 1 noname 0.1385 59 H17 -0.7836 -5.2025 7.2912 H 1 noname 0.1385 60 H18 -0.0001 -5.8495 9.4528 H 1 noname 0.0639 61 H19 -1.0085 -1.6994 8.3489 H 1 noname 0.0639 62 H20 -0.2435 -5.2426 11.8946 H 1 noname 0.0631 63 H21 -1.3245 -1.1168 10.7719 H 1 noname 0.0631 64 H22 -1.5870 -2.4286 15.1103 H 1 noname 0.0436 65 H23 -3.2288 -3.3504 15.2484 H 1 noname 0.0436 66 H24 -3.9784 -4.5998 13.5327 H 1 noname 0.0436 67 H25 -2.8830 -4.8691 12.0188 H 1 noname 0.0436 68 H26 -0.3951 -4.4090 15.4166 H 1 noname 0.0296 69 H27 -1.7628 -4.4731 16.7165 H 1 noname 0.0296 70 H28 -3.2437 -6.7712 13.8545 H 1 noname 0.0296 71 H29 -1.5452 -6.3567 13.1418 H 1 noname 0.0296 72 H30 -2.5919 -6.3292 15.8912 H 1 noname 0.0467 73 H31 -0.1294 -7.9094 17.0646 H 1 noname 0.0394 74 H32 0.7321 -6.3683 16.8383 H 1 noname 0.0394 75 H33 -0.9701 -6.3683 17.3587 H 1 noname 0.0394 76 H34 -1.1700 -8.8230 15.7799 H 1 noname 0.0394 77 H35 -1.9164 -8.1555 14.3082 H 1 noname 0.0394 78 H36 -0.1933 -8.6022 14.3082 H 1 noname 0.0394 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 1 11 7 8 1 12 9 12 2 13 9 13 1 14 11 14 1 15 11 15 1 16 12 16 1 17 13 17 2 18 14 18 1 19 15 19 1 20 16 20 2 21 17 20 1 22 18 21 1 23 19 21 1 24 20 22 1 25 22 23 1 26 23 24 2 27 23 25 1 28 25 26 1 29 26 27 2 30 26 28 1 31 27 29 1 32 28 30 2 33 29 31 2 34 30 31 1 35 31 32 1 36 32 33 2 37 32 34 1 38 34 35 1 39 34 36 1 40 35 37 1 41 36 38 1 42 37 39 1 43 38 39 1 44 39 40 1 45 40 41 1 46 40 42 1 47 10 43 1 48 10 44 1 49 10 45 1 50 12 46 1 51 13 47 1 52 14 48 1 53 14 49 1 54 15 50 1 55 15 51 1 56 16 52 1 57 17 53 1 58 18 54 1 59 18 55 1 60 19 56 1 61 19 57 1 62 22 58 1 63 25 59 1 64 27 60 1 65 28 61 1 66 29 62 1 67 30 63 1 68 35 64 1 69 35 65 1 70 36 66 1 71 36 67 1 72 37 68 1 73 37 69 1 74 38 70 1 75 38 71 1 76 39 72 1 77 41 73 1 78 41 74 1 79 41 75 1 80 42 76 1 81 42 77 1 82 42 78 1 @SUBSTRUCTURE 1 noname 1