@MOLECULE (12s,27s)-12,27-bis(4-aminobutyl)-4,30-dimethyl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octaazaheptacyclo[26.2.1.1~2,5~.1~6,9~.1~13,16~.1~17,20~.1~21,24~]hexatriaconta-1(30),2(36),4,6(35),8,13 (34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione 84 90 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4534 -0.9929 -0.4579 C.ar 1 UNL111111111 0.2203 2 C 4.0172 0.1601 4.7523 C.3 1 UNL111111111 -0.1015 3 C 3.1371 -2.7110 -0.7367 C.ar 1 UNL111111111 -0.0502 4 C 1.8786 -3.3864 -0.7511 C.ar 1 UNL111111111 0.2934 5 C 5.1295 0.3190 3.7005 C.3 1 UNL111111111 -0.2843 6 C 5.1109 0.3270 -0.2097 C.3 1 UNL111111111 0.1093 7 C 4.3935 -3.0883 -1.1719 C.ar 1 UNL111111111 0.1802 8 C 4.5349 0.2590 2.2912 C.3 1 UNL111111111 -0.2686 9 C -0.1963 -4.0682 -0.7876 C.ar 1 UNL111111111 -0.0684 10 C -1.6125 -3.8844 -0.7861 C.ar 1 UNL111111111 0.3262 11 C -4.0361 0.7464 4.5977 C.3 1 UNL111111111 -0.1009 12 C 0.5966 -5.1941 -0.9086 C.ar 1 UNL111111111 0.1914 13 C -5.2111 0.5960 3.6145 C.3 1 UNL111111111 -0.2831 14 C -3.6963 -3.2220 -0.7787 C.ar 1 UNL111111111 -0.0938 15 C -4.6825 0.3973 2.1926 C.3 1 UNL111111111 -0.2718 16 C -3.7047 -4.5630 -1.0740 C.ar 1 UNL111111111 0.0431 17 C -4.7962 -2.2442 -0.6693 C.2 1 UNL111111111 0.6177 18 C 5.6406 0.3987 1.2420 C.3 1 UNL111111111 -0.2990 19 C 4.5164 2.6239 -0.8794 C.2 1 UNL111111111 0.6157 20 C 3.4171 3.5797 -1.1176 C.ar 1 UNL111111111 -0.0980 21 C 3.4380 4.8799 -1.5630 C.ar 1 UNL111111111 0.0476 22 C -5.8429 0.2296 1.2078 C.3 1 UNL111111111 -0.3011 23 C 1.3396 4.2416 -1.2551 C.ar 1 UNL111111111 0.2983 24 C -0.0780 4.4253 -1.3131 C.ar 1 UNL111111111 -0.0157 25 C 4.9980 -4.2960 -1.7213 C.3 1 UNL111111111 -0.4497 26 C -0.8673 5.5236 -1.5835 C.ar 1 UNL111111111 0.0108 27 C 0.3737 -6.6297 -1.0378 C.3 1 UNL111111111 -0.4480 28 C -2.1566 3.7578 -1.2439 C.ar 1 UNL111111111 0.2811 29 C -3.4151 3.0806 -1.1748 C.ar 1 UNL111111111 -0.0029 30 C -5.3738 0.1219 -0.2634 C.3 1 UNL111111111 0.1085 31 C -4.6597 3.3669 -1.6927 C.ar 1 UNL111111111 0.0014 32 C -4.7234 1.4015 -0.6863 C.ar 1 UNL111111111 0.2317 33 N 4.6055 0.3160 6.1031 N.3 1 UNL111111111 -0.6535 34 N -4.5739 0.8729 5.9722 N.3 1 UNL111111111 -0.6541 35 N 3.2147 -1.3802 -0.2726 N.ar 1 UNL111111111 -0.3148 36 N -4.3924 -0.9474 -0.4512 N.am 1 UNL111111111 -0.5767 37 N 0.6467 -2.9410 -0.6871 N.ar 1 UNL111111111 -0.2653 38 N -0.9271 3.3195 -1.0990 N.ar 1 UNL111111111 -0.2661 39 N -2.3584 -2.8216 -0.5897 N.ar 1 UNL111111111 -0.3312 40 N 2.0743 3.2054 -0.9206 N.ar 1 UNL111111111 -0.3160 41 N 4.1197 1.3698 -0.4852 N.am 1 UNL111111111 -0.5713 42 N -3.4937 1.8298 -0.5244 N.ar 1 UNL111111111 -0.3259 43 O -2.4043 -5.0121 -1.0863 O.2 1 UNL111111111 -0.2557 44 O 2.1414 5.3268 -1.6598 O.2 1 UNL111111111 -0.2379 45 O 1.9143 -4.7914 -0.8891 O.2 1 UNL111111111 -0.2588 46 O 5.2418 -2.0096 -1.0076 O.2 1 UNL111111111 -0.2367 47 O -2.1812 5.1343 -1.5466 O.2 1 UNL111111111 -0.2170 48 O -5.5006 2.3197 -1.4002 O.2 1 UNL111111111 -0.2091 49 O 5.6871 2.9161 -1.0386 O.2 1 UNL111111111 -0.5412 50 O -5.9680 -2.5495 -0.7840 O.2 1 UNL111111111 -0.5387 51 H 3.2553 0.9616 4.6212 H 1 UNL111111111 0.1445 52 H 3.4964 -0.8117 4.6172 H 1 UNL111111111 0.1093 53 H 5.6518 1.2831 3.8641 H 1 UNL111111111 0.1571 54 H 5.8974 -0.4636 3.8339 H 1 UNL111111111 0.1327 55 H 5.9875 0.4586 -0.9165 H 1 UNL111111111 0.1847 56 H 3.9790 -0.6890 2.1498 H 1 UNL111111111 0.1520 57 H 3.7825 1.0634 2.1609 H 1 UNL111111111 0.1568 58 H -3.3960 -0.1639 4.5657 H 1 UNL111111111 0.1439 59 H -3.3962 1.6053 4.3025 H 1 UNL111111111 0.1108 60 H -5.8402 -0.2624 3.9240 H 1 UNL111111111 0.1564 61 H -5.8685 1.4821 3.6671 H 1 UNL111111111 0.1331 62 H -4.0414 1.2537 1.9010 H 1 UNL111111111 0.1562 63 H -4.0206 -0.4920 2.1544 H 1 UNL111111111 0.1564 64 H -4.4389 -5.3070 -1.2860 H 1 UNL111111111 0.1964 65 H 6.4118 -0.3808 1.3866 H 1 UNL111111111 0.1457 66 H 6.1624 1.3714 1.3728 H 1 UNL111111111 0.1699 67 H 4.1820 5.5936 -1.8392 H 1 UNL111111111 0.1985 68 H -6.4155 -0.6893 1.4582 H 1 UNL111111111 0.1693 69 H -6.5572 1.0682 1.3036 H 1 UNL111111111 0.1468 70 H 5.6656 -4.0792 -2.5755 H 1 UNL111111111 0.1866 71 H 5.6114 -4.8264 -0.9688 H 1 UNL111111111 0.1848 72 H 4.2344 -5.0126 -2.0747 H 1 UNL111111111 0.1840 73 H -0.7116 6.5555 -1.8049 H 1 UNL111111111 0.1991 74 H 0.9720 -7.0737 -1.8541 H 1 UNL111111111 0.1839 75 H 0.6509 -7.1707 -0.1131 H 1 UNL111111111 0.1860 76 H -0.6866 -6.8646 -1.2445 H 1 UNL111111111 0.1863 77 H -6.2760 -0.0886 -0.9159 H 1 UNL111111111 0.1864 78 H -5.1098 4.1642 -2.2384 H 1 UNL111111111 0.1968 79 H 3.9085 0.2461 6.8248 H 1 UNL111111111 0.2459 80 H 5.3259 -0.3625 6.2806 H 1 UNL111111111 0.2438 81 H -3.8400 0.9286 6.6578 H 1 UNL111111111 0.2461 82 H -5.1715 1.6759 6.0701 H 1 UNL111111111 0.2441 83 H -3.4017 -0.7197 -0.3066 H 1 UNL111111111 0.3679 84 H 3.1305 1.1488 -0.3252 H 1 UNL111111111 0.3681 @BOND 1 1 46 ar 2 1 6 1 3 2 51 1 4 2 52 1 5 3 35 ar 6 3 7 ar 7 4 3 1 8 5 8 1 9 5 2 1 10 5 53 1 11 5 54 1 12 6 18 1 13 6 55 1 14 7 46 ar 15 8 56 1 16 8 57 1 17 9 12 ar 18 9 37 ar 19 10 39 ar 20 10 9 1 21 11 13 1 22 11 58 1 23 11 59 1 24 12 45 ar 25 13 15 1 26 13 60 1 27 13 61 1 28 14 39 ar 29 15 22 1 30 15 62 1 31 15 63 1 32 16 43 ar 33 16 14 ar 34 16 64 1 35 17 14 1 36 17 36 am 37 18 8 1 38 18 65 1 39 18 66 1 40 19 49 2 41 20 21 ar 42 20 19 1 43 21 67 1 44 22 68 1 45 22 69 1 46 23 40 ar 47 23 44 ar 48 24 23 1 49 25 7 1 50 25 70 1 51 25 71 1 52 25 72 1 53 26 24 ar 54 26 73 1 55 27 12 1 56 27 74 1 57 27 75 1 58 27 76 1 59 28 47 ar 60 28 38 ar 61 29 28 1 62 30 32 1 63 30 36 1 64 30 22 1 65 30 77 1 66 31 29 ar 67 31 78 1 68 32 42 ar 69 33 2 1 70 33 79 1 71 33 80 1 72 34 11 1 73 34 81 1 74 34 82 1 75 35 1 ar 76 36 83 1 77 37 4 ar 78 38 24 ar 79 40 20 ar 80 41 19 am 81 41 6 1 82 41 84 1 83 42 29 ar 84 43 10 ar 85 44 21 ar 86 45 4 ar 87 47 26 ar 88 48 32 ar 89 48 31 ar 90 50 17 2