@MOLECULE DB06841 65 66 1 SMALL USER_CHARGES @ATOM 1 Cl1 -5.2599 -6.6619 -2.2447 Cl 1 noname -0.1237 2 C1 -4.3866 -7.4007 -3.5783 C.3 1 noname 0.0505 3 C2 -3.1260 -6.5862 -3.8759 C.3 1 noname 0.0900 4 O1 -2.2965 -6.5599 -2.7237 O.3 1 noname -0.3895 5 C3 -2.3655 -7.2296 -5.0372 C.3 1 noname 0.0797 6 N1 -3.1688 -7.2551 -6.1529 N.2 1 noname -0.2209 7 C4 -1.1050 -6.4151 -5.3349 C.3 1 noname -0.0267 8 C5 -2.7318 -7.7512 -7.2403 C.2 1 noname 0.0283 9 C6 -1.4987 -4.9857 -5.7126 C.3 1 noname -0.0381 10 O2 -1.4981 -8.2321 -7.2547 O.3 1 noname -0.2605 11 C7 -3.5944 -7.7231 -8.4197 C.3 1 noname 0.0813 12 C8 -0.2382 -4.1712 -6.0102 C.3 1 noname 0.0024 13 N2 -3.3501 -6.7991 -9.4873 N.3 1 noname -0.0423 14 C9 -3.7518 -9.0444 -9.2057 C.3 1 noname -0.0281 15 N3 -0.6010 -2.8539 -6.3583 N.3 1 noname -0.1252 16 C10 -2.3624 -5.8505 -9.5966 C.2 1 noname 0.0750 17 C11 -4.3400 -7.0586 -10.4637 C.3 1 noname 0.0069 18 C12 -4.2178 -8.5732 -10.5909 C.3 1 noname -0.0379 19 C13 0.4783 -2.1566 -6.6132 C.2 1 noname -0.1456 20 O3 -1.6043 -5.6844 -8.6015 O.2 1 noname -0.2730 21 C14 -2.1085 -4.9979 -10.8121 C.3 1 noname 0.0774 22 N4 0.3805 -0.9309 -6.9504 N.2 1 noname -0.2746 23 N5 1.6580 -2.7186 -6.5215 N.3 1 noname -0.1344 24 N6 -2.0082 -5.7829 -12.0555 N.4 1 noname -0.0007 25 C15 -0.8140 -4.1504 -10.6487 C.3 1 noname 0.0324 26 C16 -0.4860 -3.2082 -11.7061 C.2 1 noname -0.0519 27 C17 -0.9940 -1.8715 -11.6216 C.2 1 noname -0.0553 28 C18 0.3285 -3.6555 -12.7976 C.2 1 noname -0.0553 29 C19 -0.7454 -0.9756 -12.7029 C.2 1 noname -0.0601 30 C20 0.5746 -2.7625 -13.8817 C.2 1 noname -0.0601 31 C21 0.0204 -1.4404 -13.8246 C.2 1 noname -0.0615 32 H1 -4.0108 -8.3740 -3.2626 H 1 noname 0.0462 33 H2 -4.9837 -7.3153 -4.4862 H 1 noname 0.0462 34 H3 -3.3659 -5.5439 -4.0860 H 1 noname 0.0635 35 H4 -2.0997 -7.4589 -2.4504 H 1 noname 0.2105 36 H5 -2.1431 -8.2805 -4.8524 H 1 noname 0.0579 37 H6 -0.5443 -6.3510 -4.4023 H 1 noname 0.0290 38 H7 -0.6450 -6.8586 -6.2180 H 1 noname 0.0290 39 H8 -2.0594 -5.0498 -6.6451 H 1 noname 0.0280 40 H9 -1.9587 -4.5422 -4.8295 H 1 noname 0.0280 41 H10 -1.1908 -8.3518 -6.3531 H 1 noname 0.2196 42 H11 -4.4291 -7.3492 -7.8268 H 1 noname 0.0561 43 H12 0.3326 -4.0786 -5.0862 H 1 noname 0.0432 44 H13 0.2318 -4.5862 -6.9018 H 1 noname 0.0432 45 H14 -2.7651 -9.4940 -9.3169 H 1 noname 0.0288 46 H15 -4.5629 -9.6150 -8.7533 H 1 noname 0.0288 47 H16 -1.5273 -2.4558 -6.4183 H 1 noname 0.1306 48 H17 -5.3063 -6.8039 -10.0282 H 1 noname 0.0436 49 H18 -4.0188 -6.5855 -11.3916 H 1 noname 0.0436 50 H19 -3.4185 -8.7821 -11.3020 H 1 noname 0.0280 51 H20 -5.2174 -8.9728 -10.7617 H 1 noname 0.0280 52 H21 -3.0003 -4.3802 -10.9179 H 1 noname 0.1083 53 H22 0.3346 -0.3562 -6.1211 H 1 noname 0.1898 54 H23 1.7367 -3.7249 -6.4862 H 1 noname 0.1267 55 H24 2.4890 -2.1456 -6.4862 H 1 noname 0.1267 56 H25 -2.0261 -6.7682 -11.8340 H 1 noname 0.2560 57 H26 -2.7869 -5.5593 -12.6586 H 1 noname 0.2560 58 H27 -1.1429 -5.5593 -12.5260 H 1 noname 0.2560 59 H28 -0.9713 -3.5131 -9.7785 H 1 noname 0.0391 60 H29 0.0185 -4.8537 -10.6658 H 1 noname 0.0391 61 H30 -1.5596 -1.5419 -10.7501 H 1 noname 0.0625 62 H31 0.7541 -4.6589 -12.8033 H 1 noname 0.0625 63 H32 -1.1326 0.0428 -12.6726 H 1 noname 0.0622 64 H33 1.1727 -3.0833 -14.7346 H 1 noname 0.0622 65 H34 0.1871 -0.7648 -14.6636 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 5 6 1 6 5 7 1 7 6 8 2 8 7 9 1 9 8 10 1 10 11 8 1 11 9 12 1 12 11 13 1 13 11 14 1 14 12 15 1 15 13 16 1 16 13 17 1 17 14 18 1 18 15 19 1 19 16 20 2 20 16 21 1 21 17 18 1 22 19 22 2 23 19 23 1 24 21 24 1 25 21 25 1 26 25 26 1 27 26 27 2 28 26 28 1 29 27 29 1 30 28 30 2 31 29 31 2 32 30 31 1 33 2 32 1 34 2 33 1 35 3 34 1 36 4 35 1 37 5 36 1 38 7 37 1 39 7 38 1 40 9 39 1 41 9 40 1 42 10 41 1 43 11 42 1 44 12 43 1 45 12 44 1 46 14 45 1 47 14 46 1 48 15 47 1 49 17 48 1 50 17 49 1 51 18 50 1 52 18 51 1 53 21 52 1 54 22 53 1 55 23 54 1 56 23 55 1 57 24 56 1 58 24 57 1 59 24 58 1 60 25 59 1 61 25 60 1 62 27 61 1 63 28 62 1 64 29 63 1 65 30 64 1 66 31 65 1 @SUBSTRUCTURE 1 noname 1