@MOLECULE (3s,6s,9s,15ar)-9-[(2r)-2-butanyl]-6-[(1-methoxy-1h-indol-3-yl)methyl]-3-(6-oxooctyl)octahydro-2h-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3h,12h)-tetrone 94 97 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.0670 0.3300 1.7947 O.2 4 ILE4444444444 -0.5184 2 O -2.7260 -2.9498 1.0039 O.2 1 LYS1111111111 -0.4629 3 O -2.5426 3.3187 1.1516 O.2 3 UNK3333333333 -0.5284 4 O -0.1153 -0.6742 2.2484 O.2 2 UNK2222222222 -0.4840 5 O 4.9143 2.1753 1.5922 O.3 3 UNK3333333333 -0.0598 6 O 6.9435 -1.2702 1.0497 O.2 2 UNK2222222222 -0.4695 7 N -4.9194 -1.1766 0.6000 N.am 1 LYS1111111111 -0.5005 8 N -2.9849 1.1476 0.6587 N.am 4 ILE4444444444 -0.6038 9 N -1.6132 -1.7444 -0.5514 N.am 2 UNK2222222222 -0.6496 10 N -0.3608 0.6003 0.3876 N.am 3 UNK3333333333 -0.6284 11 N 3.8185 2.5030 0.8394 N.ar 3 UNK3333333333 -0.1779 12 CA -4.0782 -1.5902 -0.5143 C.3 1 LYS1111111111 0.0108 13 CB -4.7589 -2.6178 -1.4434 C.3 1 LYS1111111111 -0.2888 14 CE -5.5974 -2.2635 1.3369 C.3 1 LYS1111111111 -0.0602 15 CG -5.3912 -3.7663 -0.6545 C.3 1 LYS1111111111 -0.2598 16 CD -6.3606 -3.1929 0.3821 C.3 1 LYS1111111111 -0.2906 17 CA -4.4126 1.3463 0.4345 C.3 4 ILE4444444444 -0.0017 18 C -5.1929 0.1283 0.9735 C.2 4 ILE4444444444 0.5407 19 CB -4.7543 1.6205 -1.0567 C.3 4 ILE4444444444 -0.1075 20 C -2.7780 -2.2040 0.0590 C.2 1 LYS1111111111 0.5402 21 C -0.3285 -1.8640 0.1449 C.3 2 UNK2222222222 0.0254 22 CG1 -6.2698 1.8506 -1.2037 C.3 4 ILE4444444444 -0.2732 23 C -0.6370 1.8283 1.1296 C.3 3 UNK3333333333 0.0330 24 C 0.8368 -1.9751 -0.8435 C.3 2 UNK2222222222 -0.3055 25 CG2 -3.9763 2.8414 -1.5526 C.3 4 ILE4444444444 -0.4417 26 C -2.1433 2.1855 0.9971 C.2 3 UNK3333333333 0.5568 27 C -0.1922 -0.6093 1.0456 C.2 2 UNK2222222222 0.5402 28 C 0.1685 3.0183 0.5679 C.3 3 UNK3333333333 -0.2799 29 C 2.1432 -2.2095 -0.0772 C.3 2 UNK2222222222 -0.2709 30 CD1 -6.7412 1.5359 -2.6229 C.3 4 ILE4444444444 -0.4344 31 C 3.3541 -2.0042 -0.9923 C.3 2 UNK2222222222 -0.2768 32 C 1.5982 2.6795 0.4400 C.ar 3 UNK3333333333 -0.1064 33 C 4.6467 -2.2886 -0.2195 C.3 2 UNK2222222222 -0.2475 34 C 2.2345 2.1871 -0.7625 C.ar 3 UNK3333333333 -0.0679 35 C 2.5675 2.7730 1.4202 C.ar 3 UNK3333333333 -0.0231 36 C 3.6244 2.0147 -0.4608 C.ar 3 UNK3333333333 0.0848 37 C 5.8729 -1.8050 -0.9995 C.3 2 UNK2222222222 -0.4011 38 C 1.7772 1.8769 -2.0434 C.ar 3 UNK3333333333 -0.1438 39 C 4.5390 1.5475 -1.4055 C.ar 3 UNK3333333333 -0.1818 40 C 7.0649 -1.6688 -0.0812 C.2 2 UNK2222222222 0.4899 41 C 2.6815 1.3846 -2.9717 C.ar 3 UNK3333333333 -0.1813 42 C 4.0453 1.2258 -2.6594 C.ar 3 UNK3333333333 -0.1421 43 C 8.4059 -2.0248 -0.6731 C.3 2 UNK2222222222 -0.3663 44 C 4.9052 0.8266 2.0674 C.3 3 UNK3333333333 -0.3160 45 C 9.5155 -1.9173 0.3666 C.3 2 UNK2222222222 -0.4180 46 HA -3.8279 -0.6866 -1.1426 H 1 LYS1111111111 0.1540 47 HB1 -5.5411 -2.1039 -2.0378 H 1 LYS1111111111 0.1521 48 HB2 -4.0222 -3.0072 -2.1704 H 1 LYS1111111111 0.1432 49 HE1 -6.2950 -1.8278 2.0917 H 1 LYS1111111111 0.1725 50 HE2 -4.8229 -2.8365 1.9036 H 1 LYS1111111111 0.1659 51 HG1 -5.9129 -4.4608 -1.3367 H 1 LYS1111111111 0.1350 52 HG2 -4.6049 -4.3641 -0.1486 H 1 LYS1111111111 0.1572 53 HD1 -6.8398 -4.0045 0.9594 H 1 LYS1111111111 0.1437 54 HD2 -7.1809 -2.6425 -0.1153 H 1 LYS1111111111 0.1474 55 HA -4.7512 2.2430 1.0442 H 4 ILE4444444444 0.2085 56 HB -4.4600 0.7382 -1.6743 H 4 ILE4444444444 0.1240 57 H -0.3560 -2.7666 0.8242 H 2 UNK2222222222 0.2027 58 H -2.6328 0.2086 0.6052 H 4 ILE4444444444 0.3181 59 HG11 -6.5196 2.8968 -0.9397 H 4 ILE4444444444 0.1506 60 HG12 -6.8412 1.2309 -0.4826 H 4 ILE4444444444 0.1544 61 H -1.6320 -1.1765 -1.3805 H 2 UNK2222222222 0.3086 62 H -0.4061 1.6788 2.2225 H 3 UNK3333333333 0.1964 63 H 0.9204 -1.0699 -1.4736 H 2 UNK2222222222 0.1432 64 H 0.6547 -2.8124 -1.5468 H 2 UNK2222222222 0.1578 65 HG21 -4.0871 3.6949 -0.8668 H 4 ILE4444444444 0.1696 66 HG22 -4.3230 3.1640 -2.5392 H 4 ILE4444444444 0.1404 67 HG23 -2.9032 2.6372 -1.6261 H 4 ILE4444444444 0.1422 68 H -0.2487 3.3449 -0.4093 H 3 UNK3333333333 0.1624 69 H 0.0155 3.9009 1.2331 H 3 UNK3333333333 0.1858 70 H 2.1548 -3.2294 0.3538 H 2 UNK2222222222 0.1494 71 H 2.2121 -1.5182 0.7890 H 2 UNK2222222222 0.1536 72 H -0.1461 0.7025 -0.5905 H 3 UNK3333333333 0.3150 73 HD11 -6.6226 0.4736 -2.8610 H 4 ILE4444444444 0.1358 74 HD12 -6.1840 2.1091 -3.3721 H 4 ILE4444444444 0.1416 75 HD13 -7.8027 1.7814 -2.7473 H 4 ILE4444444444 0.1449 76 H 3.3585 -0.9631 -1.3764 H 2 UNK2222222222 0.1481 77 H 3.2872 -2.6540 -1.8825 H 2 UNK2222222222 0.1360 78 H 4.6106 -1.7909 0.7740 H 2 UNK2222222222 0.1603 79 H 4.7342 -3.3693 -0.0002 H 2 UNK2222222222 0.1401 80 H 2.4874 3.0639 2.4521 H 3 UNK3333333333 0.1826 81 H 5.6680 -0.8099 -1.4535 H 2 UNK2222222222 0.1757 82 H 6.0800 -2.4782 -1.8496 H 2 UNK2222222222 0.1556 83 H 0.7361 2.0401 -2.3089 H 3 UNK3333333333 0.1482 84 H 5.5937 1.4627 -1.1574 H 3 UNK3333333333 0.1683 85 H 2.3420 1.1273 -3.9729 H 3 UNK3333333333 0.1500 86 H 4.7217 0.8571 -3.4290 H 3 UNK3333333333 0.1501 87 H 8.6183 -1.3563 -1.5330 H 2 UNK2222222222 0.1635 88 H 8.3730 -3.0511 -1.0915 H 2 UNK2222222222 0.1600 89 H 4.0871 0.6509 2.7693 H 3 UNK3333333333 0.1465 90 H 4.8793 0.1036 1.2446 H 3 UNK3333333333 0.1555 91 H 5.8811 0.7601 2.5704 H 3 UNK3333333333 0.1773 92 H 9.3493 -2.6119 1.2008 H 2 UNK2222222222 0.1544 93 H 9.5542 -0.9108 0.8062 H 2 UNK2222222222 0.1595 94 H 10.4981 -2.1364 -0.0633 H 2 UNK2222222222 0.1402 @BOND 1 1 18 2 2 2 20 2 3 3 26 2 4 4 27 2 5 5 11 1 6 5 44 1 7 6 40 2 8 7 12 1 9 7 14 1 10 7 18 am 11 8 17 1 12 8 26 am 13 8 58 1 14 9 20 am 15 9 21 1 16 9 61 1 17 10 23 1 18 10 27 am 19 10 72 1 20 11 35 ar 21 11 36 ar 22 12 13 1 23 12 20 1 24 12 46 1 25 13 15 1 26 13 47 1 27 13 48 1 28 14 16 1 29 14 49 1 30 14 50 1 31 15 16 1 32 15 51 1 33 15 52 1 34 16 53 1 35 16 54 1 36 17 18 1 37 17 19 1 38 17 55 1 39 19 22 1 40 19 25 1 41 19 56 1 42 21 24 1 43 21 27 1 44 21 57 1 45 22 30 1 46 22 59 1 47 22 60 1 48 23 26 1 49 23 28 1 50 23 62 1 51 24 29 1 52 24 63 1 53 24 64 1 54 25 65 1 55 25 66 1 56 25 67 1 57 28 32 1 58 28 68 1 59 28 69 1 60 29 31 1 61 29 70 1 62 29 71 1 63 30 73 1 64 30 74 1 65 30 75 1 66 31 33 1 67 31 76 1 68 31 77 1 69 32 34 ar 70 32 35 ar 71 33 37 1 72 33 78 1 73 33 79 1 74 34 36 ar 75 34 38 ar 76 35 80 1 77 36 39 ar 78 37 40 1 79 37 81 1 80 37 82 1 81 38 41 ar 82 38 83 1 83 39 42 ar 84 39 84 1 85 40 43 1 86 41 42 ar 87 41 85 1 88 42 86 1 89 43 45 1 90 43 87 1 91 43 88 1 92 44 89 1 93 44 90 1 94 44 91 1 95 45 92 1 96 45 93 1 97 45 94 1