@MOLECULE (37z)-19-hydroxy-4-(2-oxopropyl)-15-aza-5,22,32-triazonianonacyclo[18.10.10.0~1,21~.0~2,18~.0~5,17~.0~8,16~.0~9,14~.0~20,32~.0~22,30~]tetraconta-8(16),9,11,13,37-pentaene 45 51 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 0.4604 -1.5716 0.7924 O.2 1 UNL1 -0.3829 2 O -0.0457 3.9576 -0.3257 O.3 1 UNL1 -0.0852 3 N -2.2060 -0.2696 1.4611 N.pl3 1 UNL1 -0.2603 4 N -1.6966 -0.0926 -2.1698 N.1 1 UNL1 -0.5823 5 N 3.1109 2.2927 -0.2676 N.ar 1 UNL1 0.0055 6 N 2.7390 -1.2230 0.5158 N.ar 1 UNL1 -0.3150 7 C -1.0609 1.3052 0.1132 C.2 1 UNL1 -0.0405 8 C 0.2680 1.5535 0.0419 C.ar 1 UNL1 0.0895 9 C 1.3446 0.6262 0.1842 C.ar 1 UNL1 -0.3750 10 C -1.7247 -0.0230 0.2930 C.3 1 UNL1 0.2636 11 C -1.9844 -0.8473 -1.0018 C.3 1 UNL1 0.3682 12 C 2.6872 0.9995 0.0216 C.ar 1 UNL1 0.1713 13 C 1.3108 -0.7795 0.5300 C.ar 1 UNL1 0.6316 14 C -2.0950 2.2576 0.0831 C.1 1 UNL1 -0.0963 15 C -1.4859 0.5131 -3.1634 C.1 1 UNL1 0.3640 16 C 0.7789 2.8935 -0.2108 C.ar 1 UNL1 0.2403 17 C 2.1246 3.2659 -0.3699 C.ar 1 UNL1 -0.2270 18 C 3.6016 -0.1498 0.2101 C.ar 1 UNL1 0.0704 19 C -1.2177 -2.1079 -0.9599 C.3 1 UNL1 -0.0879 20 C -3.1788 2.8186 0.2051 C.2 1 UNL1 0.0145 21 C -3.3622 -0.7924 1.8057 C.2 1 UNL1 0.1392 22 C 5.0238 -0.0195 0.0811 C.ar 1 UNL1 0.1140 23 C -3.3627 -1.3747 -1.0412 C.3 1 UNL1 -0.1561 24 C 4.4448 2.2793 -0.3591 C.ar 1 UNL1 0.0154 25 C 2.2153 4.6792 -0.6054 C.3 1 UNL1 0.1241 26 C 5.2418 1.3226 -0.2192 C.ar 1 UNL1 -0.0128 27 C 5.9134 -1.0612 0.2408 C.1 1 UNL1 -0.1348 28 C -1.0073 -3.3139 -0.9366 C.2 1 UNL1 0.0173 29 C 3.1730 -2.4505 0.7514 C.3 1 UNL1 0.1315 30 C -4.4747 2.9059 0.5835 C.2 1 UNL1 -0.0583 31 C -4.5603 -0.6841 2.1005 C.2 1 UNL1 -0.1150 32 C -4.2587 -2.2078 -1.0838 C.2 1 UNL1 0.0509 33 C 0.8194 5.0635 -0.5626 C.2 1 UNL1 -0.5560 34 C 6.4576 -2.1522 0.4366 C.2 1 UNL1 0.0872 35 C 3.7806 -3.5116 0.9364 C.2 1 UNL1 -0.0911 36 C -1.5838 -4.5520 -0.9478 C.2 1 UNL1 0.0135 37 C -5.4721 2.4027 1.1064 C.2 1 UNL1 0.0480 38 C -5.6050 0.1700 2.0900 C.2 1 UNL1 0.0761 39 C -4.5645 -3.5389 -1.0807 C.2 1 UNL1 -0.0303 40 C 6.1426 -3.4296 0.7379 C.3 1 UNL1 -0.0816 41 C -5.9563 1.2949 1.7134 C.2 1 UNL1 -0.0763 42 C 5.0431 -3.9827 0.9424 C.2 1 UNL1 0.0830 43 C 0.4536 6.3366 -0.7247 C.2 1 UNL1 0.6223 44 C -2.7022 -5.0784 -0.9834 C.2 1 UNL1 -0.0116 45 C -3.9911 -4.6339 -1.0421 C.2 1 UNL1 0.0346 @BOND 1 15 4 3 2 4 11 1 3 32 39 2 4 32 23 1 5 39 45 1 6 45 44 2 7 23 11 1 8 11 19 1 9 11 10 1 10 44 36 1 11 19 28 1 12 36 28 2 13 43 33 2 14 25 33 1 15 25 17 1 16 33 2 1 17 17 5 ar 18 17 16 ar 19 24 5 ar 20 24 26 ar 21 2 16 1 22 5 12 ar 23 26 22 ar 24 16 8 ar 25 12 9 ar 26 12 18 ar 27 8 7 1 28 8 9 ar 29 22 18 ar 30 22 27 2 31 14 7 2 32 14 20 2 33 7 10 1 34 9 13 ar 35 20 30 1 36 18 6 ar 37 27 34 2 38 10 3 1 39 34 40 1 40 6 13 ar 41 6 29 1 42 13 1 2 43 30 37 2 44 40 42 1 45 29 35 1 46 35 42 2 47 37 41 1 48 3 21 1 49 41 38 2 50 21 31 2 51 38 31 1