@MOLECULE 71587441 64 65 1 SMALL USER_CHARGES @ATOM 1 I1 9.0873 3.3560 -1.4279 I 1 noname -0.0416 2 I2 6.2569 5.1851 -6.4147 I 1 noname -0.0416 3 I3 7.3543 -0.6687 -5.5019 I 1 noname -0.0425 4 I4 11.9138 -2.8283 2.7348 I 1 noname -0.0416 5 I5 13.0445 2.7362 0.1721 I 1 noname -0.0416 6 I6 15.7842 1.1492 5.1036 I 1 noname -0.0425 7 O1 6.9458 -0.2658 -2.3936 O.2 1 noname -0.2927 8 O2 7.0383 2.6512 -8.0085 O.2 1 noname -0.2934 9 O3 10.8056 1.2540 -0.3922 O.2 1 noname -0.2707 10 O4 7.0884 5.4991 -1.8326 O.2 1 noname -0.2757 11 O5 15.5020 -1.8039 4.7365 O.2 1 noname -0.2931 12 O6 16.1306 2.8818 2.5753 O.3 1 noname -0.2170 13 O7 13.1026 -2.5706 9.0255 O.3 1 noname -0.3949 14 O8 14.1562 3.8735 2.8254 O.2 1 noname -0.2566 15 N1 8.2090 5.3618 -3.8321 N.3 1 noname -0.1211 16 N2 9.0918 0.2809 -1.9544 N.3 1 noname -0.0693 17 N3 11.2697 -0.4442 0.9566 N.3 1 noname -0.1230 18 N4 5.4731 1.1971 -7.2103 N.3 1 noname -0.0777 19 N5 13.3759 -2.2334 5.4159 N.3 1 noname -0.0739 20 C1 7.8230 4.0037 -4.0945 C.2 1 noname 0.0587 21 C2 7.7917 1.5686 -3.5238 C.2 1 noname 0.0606 22 C3 8.1094 2.9256 -3.1988 C.2 1 noname 0.0624 23 C4 7.0112 2.3272 -5.7302 C.2 1 noname 0.0606 24 C5 7.1247 3.6719 -5.2931 C.2 1 noname 0.0624 25 C6 7.3746 1.2843 -4.8467 C.2 1 noname 0.0631 26 C7 7.9169 0.5015 -2.5869 C.2 1 noname 0.0305 27 C8 12.3644 0.0182 1.7106 C.2 1 noname 0.0613 28 C9 9.4226 -0.5471 -0.8189 C.3 1 noname 0.0772 29 C10 13.8261 -0.6721 3.6178 C.2 1 noname 0.0640 30 C11 12.7847 -0.9434 2.6854 C.2 1 noname 0.0698 31 C12 9.0045 6.0755 -4.8287 C.3 1 noname -0.0006 32 C13 6.5099 2.0661 -7.0306 C.2 1 noname 0.0278 33 C14 10.5342 0.1019 -0.0540 C.2 1 noname 0.1378 34 C15 13.1140 1.2576 1.6397 C.2 1 noname 0.0732 35 C16 7.8496 6.0424 -2.6612 C.2 1 noname 0.1320 36 C17 14.0978 1.5560 2.6308 C.2 1 noname 0.0684 37 C18 14.4358 0.6052 3.6168 C.2 1 noname 0.0745 38 C19 14.2683 -1.6111 4.5962 C.2 1 noname 0.0293 39 C20 8.2407 7.3770 -2.1296 C.3 1 noname 0.0101 40 C21 13.6890 -2.8986 6.6368 C.3 1 noname 0.0263 41 C22 14.7827 2.8018 2.6724 C.2 1 noname 0.1010 42 C23 12.8099 -2.2009 7.6853 C.3 1 noname 0.0562 43 C24 4.7264 1.0400 -8.4193 C.3 1 noname -0.0085 44 H1 8.5683 -0.7120 -0.1577 H 1 noname 0.0529 45 H2 9.7599 -1.5121 -1.1926 H 1 noname 0.0529 46 H3 9.8271 0.8120 -2.2810 H 1 noname 0.1319 47 H4 9.2029 5.3943 -5.6617 H 1 noname 0.0403 48 H5 8.4816 6.9595 -5.2359 H 1 noname 0.0403 49 H6 9.9909 6.4198 -4.4874 H 1 noname 0.0403 50 H7 10.9512 -1.3266 1.1922 H 1 noname 0.1372 51 H8 8.8178 8.0446 -2.7827 H 1 noname 0.0324 52 H9 7.3541 7.8985 -1.7690 H 1 noname 0.0324 53 H10 8.8020 7.1941 -1.2133 H 1 noname 0.0324 54 H11 5.1996 0.6550 -6.4471 H 1 noname 0.1309 55 H12 12.4358 -2.1713 5.1749 H 1 noname 0.1314 56 H13 13.4028 -3.9477 6.5628 H 1 noname 0.0456 57 H14 14.7514 -2.8648 6.8784 H 1 noname 0.0456 58 H15 11.7604 -2.4047 7.4732 H 1 noname 0.0577 59 H16 12.9976 -1.1293 7.6181 H 1 noname 0.0577 60 H17 3.6768 1.2647 -8.2299 H 1 noname 0.0396 61 H18 4.8200 0.0133 -8.7733 H 1 noname 0.0396 62 H19 5.1132 1.7221 -9.1764 H 1 noname 0.0396 63 H20 12.5057 -2.0885 9.6351 H 1 noname 0.2100 64 H21 16.5663 3.7584 2.5103 H 1 noname 0.2216 @BOND 1 1 22 1 2 2 24 1 3 3 25 1 4 4 30 1 5 5 34 1 6 6 37 1 7 7 26 2 8 8 32 2 9 9 33 2 10 10 35 2 11 11 38 2 12 12 41 1 13 12 64 1 14 13 42 1 15 13 63 1 16 14 41 2 17 15 20 1 18 15 31 1 19 15 35 1 20 16 26 1 21 16 28 1 22 16 46 1 23 17 27 1 24 17 33 1 25 17 50 1 26 18 32 1 27 18 43 1 28 18 54 1 29 19 38 1 30 19 40 1 31 19 55 1 32 20 22 1 33 20 24 2 34 21 22 2 35 21 25 1 36 21 26 1 37 23 24 1 38 23 25 2 39 23 32 1 40 27 30 2 41 27 34 1 42 28 33 1 43 28 44 1 44 28 45 1 45 29 30 1 46 29 37 2 47 29 38 1 48 31 47 1 49 31 48 1 50 31 49 1 51 34 36 2 52 35 39 1 53 36 37 1 54 36 41 1 55 39 51 1 56 39 52 1 57 39 53 1 58 40 42 1 59 40 56 1 60 40 57 1 61 42 58 1 62 42 59 1 63 43 60 1 64 43 61 1 65 43 62 1 @SUBSTRUCTURE 1 noname 1