@MOLECULE (3s,6s,9s,15ar)-6,9-dibenzyl-3-[6-(2-oxiranyl)-6-oxohexyl]octahydro-2h-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3h,12h)-tetrone 86 90 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.7497 -3.1388 -1.2628 O.2 1 LYS1111111111 -0.4565 2 O 5.5239 -1.1131 -1.1325 O.2 4 PHE4444444444 -0.5050 3 O -7.3309 0.0941 3.0357 O.3 2 UNK2222222222 -0.2759 4 O -0.5074 -1.0235 -2.8210 O.2 2 UNK2222222222 -0.4706 5 O 2.8288 1.5590 -2.3975 O.2 3 PHE3333333333 -0.4787 6 O -6.6540 0.7978 0.2867 O.2 2 UNK2222222222 -0.3986 7 N 4.0248 -2.2415 0.0928 N.am 1 LYS1111111111 -0.4889 8 N 0.3608 -2.2323 0.2662 N.am 2 UNK2222222222 -0.6610 9 N 2.5355 0.4901 -0.4025 N.am 4 PHE4444444444 -0.6164 10 N -0.1313 0.2007 -0.9522 N.am 3 PHE3333333333 -0.6346 11 CA 2.7693 -2.3629 0.8175 C.3 1 LYS1111111111 0.0157 12 CB 2.8222 -3.4760 1.8890 C.3 1 LYS1111111111 -0.2863 13 CG 3.3550 -4.7909 1.3145 C.3 1 LYS1111111111 -0.2626 14 CE 4.5718 -3.5040 -0.4511 C.3 1 LYS1111111111 -0.0677 15 CD 4.7230 -4.5340 0.6781 C.3 1 LYS1111111111 -0.2860 16 C 1.6121 -2.6648 -0.1628 C.2 1 LYS1111111111 0.5262 17 C 4.5173 -1.0626 -0.4555 C.2 4 PHE4444444444 0.5280 18 CA 3.9557 0.3389 -0.1314 C.3 4 PHE4444444444 0.0273 19 C -0.7478 -2.1834 -0.6973 C.3 2 UNK2222222222 0.0216 20 C -2.0888 -2.1155 0.0418 C.3 2 UNK2222222222 -0.3011 21 C -3.2644 -1.9124 -0.9180 C.3 2 UNK2222222222 -0.2679 22 CB 4.3062 0.6557 1.3411 C.3 4 PHE4444444444 -0.3127 23 CA 0.5416 1.2789 -1.6671 C.3 3 PHE3333333333 0.0427 24 C -4.5635 -1.7679 -0.1130 C.3 2 UNK2222222222 -0.2706 25 C -0.5060 -0.9574 -1.6167 C.2 2 UNK2222222222 0.5542 26 C -5.7531 -1.5215 -1.0478 C.3 2 UNK2222222222 -0.2454 27 C 2.0800 1.0917 -1.5765 C.2 3 PHE3333333333 0.5516 28 C -7.0738 -1.4845 -0.2718 C.3 2 UNK2222222222 -0.3867 29 CB 0.2428 2.6524 -1.0319 C.3 3 PHE3333333333 -0.3223 30 C -7.9696 -0.3793 1.8499 C.3 2 UNK2222222222 -0.1224 31 CG 4.3183 2.1331 1.5871 C.ar 4 PHE4444444444 0.0235 32 C -7.1567 -0.2508 0.5883 C.2 2 UNK2222222222 0.4517 33 C -7.5680 -1.3129 2.9349 C.3 2 UNK2222222222 -0.1481 34 CG -1.2267 2.9300 -1.0604 C.ar 3 PHE3333333333 0.0208 35 CD1 5.4960 2.8684 1.4307 C.ar 4 PHE4444444444 -0.1676 36 CD2 3.1440 2.7754 1.9846 C.ar 4 PHE4444444444 -0.1676 37 CD1 -1.7890 3.5772 -2.1624 C.ar 3 PHE3333333333 -0.1693 38 CD2 -2.0423 2.5173 -0.0035 C.ar 3 PHE3333333333 -0.1850 39 CE1 5.5005 4.2384 1.6878 C.ar 4 PHE4444444444 -0.1349 40 CE2 3.1498 4.1446 2.2401 C.ar 4 PHE4444444444 -0.1446 41 CZ 4.3299 4.8748 2.1020 C.ar 4 PHE4444444444 -0.1611 42 CE1 -3.1635 3.7953 -2.2132 C.ar 3 PHE3333333333 -0.1348 43 CE2 -3.4202 2.7156 -0.0685 C.ar 3 PHE3333333333 -0.1303 44 CZ -3.9815 3.3561 -1.1727 C.ar 3 PHE3333333333 -0.1536 45 HA 2.5668 -1.3960 1.3577 H 1 LYS1111111111 0.1456 46 HB1 1.8178 -3.6192 2.3240 H 1 LYS1111111111 0.1369 47 HB2 3.4806 -3.1369 2.7155 H 1 LYS1111111111 0.1556 48 HG1 2.6561 -5.1920 0.5537 H 1 LYS1111111111 0.1518 49 HG2 3.4242 -5.5604 2.1021 H 1 LYS1111111111 0.1369 50 HE1 5.5639 -3.3005 -0.9226 H 1 LYS1111111111 0.1741 51 HE2 3.9008 -3.8919 -1.2542 H 1 LYS1111111111 0.1633 52 HD1 5.4397 -4.1706 1.4407 H 1 LYS1111111111 0.1484 53 HD2 5.1502 -5.4660 0.2709 H 1 LYS1111111111 0.1434 54 HA 4.5198 1.0580 -0.8126 H 4 PHE4444444444 0.2196 55 H -0.7021 -3.0926 -1.3633 H 2 UNK2222222222 0.1957 56 H 0.1760 -1.9408 1.2076 H 2 UNK2222222222 0.3081 57 H -2.2363 -3.0539 0.6109 H 2 UNK2222222222 0.1519 58 H -2.0738 -1.3005 0.7916 H 2 UNK2222222222 0.1418 59 H -3.1051 -1.0121 -1.5472 H 2 UNK2222222222 0.1602 60 H -3.3405 -2.7586 -1.6258 H 2 UNK2222222222 0.1493 61 HB1 5.3044 0.2195 1.5761 H 4 PHE4444444444 0.1705 62 HB2 3.6063 0.1517 2.0352 H 4 PHE4444444444 0.1452 63 H 1.8964 -0.0940 0.1059 H 4 PHE4444444444 0.3002 64 HA 0.2381 1.2679 -2.7540 H 3 PHE3333333333 0.2026 65 H -4.4692 -0.9232 0.5981 H 2 UNK2222222222 0.1455 66 H -4.7359 -2.6719 0.4999 H 2 UNK2222222222 0.1295 67 H -5.6080 -0.5621 -1.5902 H 2 UNK2222222222 0.1654 68 H -5.7957 -2.3057 -1.8270 H 2 UNK2222222222 0.1411 69 H -0.3402 0.3454 0.0196 H 3 PHE3333333333 0.3097 70 H -7.9278 -1.4792 -0.9830 H 2 UNK2222222222 0.1722 71 H -7.1989 -2.4069 0.3272 H 2 UNK2222222222 0.1591 72 HB1 0.8124 3.4316 -1.5892 H 3 PHE3333333333 0.1808 73 HB2 0.6423 2.7016 0.0021 H 3 PHE3333333333 0.1598 74 H -9.0115 -0.0574 1.7320 H 2 UNK2222222222 0.1759 75 H -8.3003 -1.7074 3.6336 H 2 UNK2222222222 0.1567 76 H -6.6738 -1.9272 2.8508 H 2 UNK2222222222 0.1523 77 HD1 6.4079 2.3725 1.0997 H 4 PHE4444444444 0.1595 78 HD2 2.2233 2.2083 2.0918 H 4 PHE4444444444 0.1455 79 HD1 -1.1554 3.9005 -2.9831 H 3 PHE3333333333 0.1560 80 HD2 -1.6103 2.0423 0.8721 H 3 PHE3333333333 0.1367 81 HE1 6.4179 4.8141 1.5636 H 4 PHE4444444444 0.1497 82 HE2 2.2333 4.6442 2.5509 H 4 PHE4444444444 0.1473 83 HZ 4.3371 5.9423 2.3128 H 4 PHE4444444444 0.1487 84 HE1 -3.5998 4.3033 -3.0722 H 3 PHE3333333333 0.1479 85 HE2 -4.0660 2.3679 0.7393 H 3 PHE3333333333 0.1549 86 HZ -5.0575 3.5098 -1.2212 H 3 PHE3333333333 0.1558 @BOND 1 1 16 2 2 2 17 2 3 3 30 1 4 3 33 1 5 4 25 2 6 5 27 2 7 6 32 2 8 7 11 1 9 7 14 1 10 7 17 am 11 8 16 am 12 8 19 1 13 8 56 1 14 9 18 1 15 9 27 am 16 9 63 1 17 10 23 1 18 10 25 am 19 10 69 1 20 11 12 1 21 11 16 1 22 11 45 1 23 12 13 1 24 12 46 1 25 12 47 1 26 13 15 1 27 13 48 1 28 13 49 1 29 14 15 1 30 14 50 1 31 14 51 1 32 15 52 1 33 15 53 1 34 17 18 1 35 18 22 1 36 18 54 1 37 19 20 1 38 19 25 1 39 19 55 1 40 20 21 1 41 20 57 1 42 20 58 1 43 21 24 1 44 21 59 1 45 21 60 1 46 22 31 1 47 22 61 1 48 22 62 1 49 23 27 1 50 23 29 1 51 23 64 1 52 24 26 1 53 24 65 1 54 24 66 1 55 26 28 1 56 26 67 1 57 26 68 1 58 28 32 1 59 28 70 1 60 28 71 1 61 29 34 1 62 29 72 1 63 29 73 1 64 30 32 1 65 30 33 1 66 30 74 1 67 31 35 ar 68 31 36 ar 69 33 75 1 70 33 76 1 71 34 37 ar 72 34 38 ar 73 35 39 ar 74 35 77 1 75 36 40 ar 76 36 78 1 77 37 42 ar 78 37 79 1 79 38 43 ar 80 38 80 1 81 39 41 ar 82 39 81 1 83 40 41 ar 84 40 82 1 85 41 83 1 86 42 44 ar 87 42 84 1 88 43 44 ar 89 43 85 1 90 44 86 1