@MOLECULE 71587985 66 68 1 SMALL USER_CHARGES @ATOM 1 O1 0.2528 -0.5037 -1.3228 O.2 1 noname -0.2965 2 O2 -7.5467 -6.5623 6.4637 O.2 1 noname -0.2963 3 O3 -3.0428 4.0890 1.0945 O.3 1 noname -0.2186 4 O4 -12.9969 -3.8532 5.5953 O.3 1 noname -0.2186 5 O5 -2.0841 3.7460 -0.9144 O.2 1 noname -0.2555 6 O6 -12.2296 -5.3794 7.0632 O.2 1 noname -0.2555 7 O7 1.4382 -8.7477 7.3982 O.2 1 noname -0.2917 8 O8 0.6636 -6.8648 9.0847 O.3 1 noname -0.2150 9 O9 1.4217 -4.8836 8.3279 O.2 1 noname -0.2533 10 N1 -1.8670 -0.2592 -0.6302 N.3 1 noname -0.0777 11 N2 0.0798 -5.4042 2.4678 N.3 1 noname 0.0262 12 N3 -8.3333 -4.4704 6.6601 N.3 1 noname -0.0776 13 N4 -2.3789 -4.1489 2.5449 N.2 1 noname -0.1670 14 N5 -3.3143 -3.5146 3.0302 N.2 1 noname -0.1696 15 N6 0.2517 -5.1291 3.6800 N.2 1 noname -0.2820 16 C1 -0.5492 -2.0618 0.1473 C.2 1 noname -0.0159 17 C2 -0.1932 -4.3798 1.6911 C.2 1 noname 0.0450 18 C3 -1.4544 -3.6894 1.7342 C.2 1 noname 0.0302 19 C4 -1.6418 -2.5188 0.9311 C.2 1 noname 0.0363 20 C5 0.6991 -2.7507 0.1383 C.2 1 noname -0.0053 21 C6 -1.8895 1.1344 -0.8437 C.3 1 noname 0.0123 22 C7 0.8945 -3.9290 0.9006 C.2 1 noname -0.0195 23 C8 -0.7001 -0.9179 -0.6279 C.2 1 noname 0.0090 24 C9 -2.5114 1.8265 0.3708 C.3 1 noname 0.0465 25 C10 -6.3787 -4.9060 5.4032 C.2 1 noname -0.0003 26 C11 -9.6645 -4.8771 6.8851 C.3 1 noname 0.0123 27 C12 -4.2464 -4.0053 3.8018 C.2 1 noname 0.0249 28 C13 -7.4349 -5.3474 6.1916 C.2 1 noname 0.0122 29 C14 -10.6073 -4.0373 6.0210 C.3 1 noname 0.0465 30 C15 -6.2806 -3.5079 5.1109 C.2 1 noname -0.0007 31 C16 -5.4370 -5.8695 4.9193 C.2 1 noname -0.0007 32 C17 -5.1989 -3.0506 4.2984 C.2 1 noname 0.0084 33 C18 -4.3578 -5.4126 4.1108 C.2 1 noname 0.0084 34 C19 0.6189 -6.0063 4.5174 C.2 1 noname 0.0173 35 C20 -2.5347 3.2694 0.1497 C.2 1 noname 0.1354 36 C21 0.7561 -5.6080 5.8039 C.2 1 noname 0.0552 37 C22 0.7949 -7.3218 4.1804 C.2 1 noname 0.0143 38 C23 0.9870 -6.4844 6.7915 C.2 1 noname 0.1143 39 C24 -11.9857 -4.4584 6.2540 C.2 1 noname 0.1354 40 C25 1.1888 -7.9068 6.5076 C.2 1 noname 0.1052 41 C26 1.0737 -8.2588 5.0947 C.2 1 noname 0.0462 42 C27 1.0345 -6.0455 8.0778 C.2 1 noname 0.1192 43 H1 -2.5353 -2.0268 0.9221 H 1 noname 0.0654 44 H2 1.4663 -2.3883 -0.4278 H 1 noname 0.0631 45 H3 -2.4820 1.3564 -1.7313 H 1 noname 0.0438 46 H4 -0.8714 1.4965 -0.9866 H 1 noname 0.0438 47 H5 1.7813 -4.4326 0.8814 H 1 noname 0.0640 48 H6 -2.6962 -0.7411 -0.4850 H 1 noname 0.1313 49 H7 -3.5295 1.4643 0.5137 H 1 noname 0.0386 50 H8 -1.9189 1.6044 1.2584 H 1 noname 0.0386 51 H9 -9.9143 -4.7373 7.9368 H 1 noname 0.0438 52 H10 -9.7721 -5.9296 6.6229 H 1 noname 0.0438 53 H11 0.8605 -5.8687 2.1278 H 1 noname 0.1560 54 H12 -8.0679 -3.5558 6.8444 H 1 noname 0.1313 55 H13 -10.4997 -2.9848 6.2832 H 1 noname 0.0386 56 H14 -10.3575 -4.1771 4.9692 H 1 noname 0.0386 57 H15 -6.9701 -2.8509 5.4761 H 1 noname 0.0631 58 H16 -5.5367 -6.8585 5.1480 H 1 noname 0.0631 59 H17 -5.1036 -2.0602 4.0737 H 1 noname 0.0646 60 H18 -3.6685 -6.0736 3.7525 H 1 noname 0.0646 61 H19 0.6841 -4.6447 6.0208 H 1 noname 0.0655 62 H20 0.7133 -7.5883 3.2305 H 1 noname 0.0647 63 H21 1.2029 -9.1984 4.8109 H 1 noname 0.0664 64 H22 -3.4651 4.9342 0.8343 H 1 noname 0.2213 65 H23 -13.8134 -4.3529 5.3855 H 1 noname 0.2213 66 H24 1.0744 -6.7709 9.9694 H 1 noname 0.2216 @BOND 1 1 23 2 2 2 28 2 3 3 35 1 4 3 64 1 5 4 39 1 6 4 65 1 7 5 35 2 8 6 39 2 9 7 40 2 10 8 42 1 11 8 66 1 12 9 42 2 13 10 21 1 14 10 23 1 15 10 48 1 16 11 15 1 17 11 17 1 18 11 53 1 19 12 26 1 20 12 28 1 21 12 54 1 22 13 14 2 23 13 18 1 24 14 27 1 25 15 34 2 26 16 19 2 27 16 20 1 28 16 23 1 29 17 18 2 30 17 22 1 31 18 19 1 32 19 43 1 33 20 22 2 34 20 44 1 35 21 24 1 36 21 45 1 37 21 46 1 38 22 47 1 39 24 35 1 40 24 49 1 41 24 50 1 42 25 28 1 43 25 30 2 44 25 31 1 45 26 29 1 46 26 51 1 47 26 52 1 48 27 32 2 49 27 33 1 50 29 39 1 51 29 55 1 52 29 56 1 53 30 32 1 54 30 57 1 55 31 33 2 56 31 58 1 57 32 59 1 58 33 60 1 59 34 36 1 60 34 37 1 61 36 38 2 62 36 61 1 63 37 41 2 64 37 62 1 65 38 40 1 66 38 42 1 67 40 41 1 68 41 63 1 @SUBSTRUCTURE 1 noname 1