@MOLECULE (1r,9r,16s,18r,19r,20s,21r,29r,36s,38r,39r,40s)-10,30-dioxa-8,15,28,35-tetraazatridecacyclo[33.5.2.2~15,21~.0~1,36~.0~2,7~.0~8,40~.0~9,19~.0~13,18~.0~16,21~.0~20,28~.0~22,27~.0~29,39~.0~33,38~]tetratetraconta-2,4,6,12,22,24,26,32-octaene 84 96 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 N 2.9998 -2.1159 2.2418 N.3 1 UNL1 -0.4316 2 N -3.0001 2.1161 2.2419 N.3 1 UNL1 -0.4315 3 C -1.4088 0.3654 -0.1231 C.3 1 UNL1 0.0653 4 C 1.4088 -0.3653 -0.1230 C.3 1 UNL1 0.0654 5 C -0.9946 1.6341 -0.8966 C.3 1 UNL1 -0.1900 6 C 0.9947 -1.6340 -0.8965 C.3 1 UNL1 -0.1899 7 C -2.8714 0.4140 0.4809 C.3 1 UNL1 -0.0097 8 C 2.8712 -0.4138 0.4811 C.3 1 UNL1 -0.0097 9 C -0.4890 -1.7909 -1.3378 C.3 1 UNL1 0.3180 10 C 0.4890 1.7910 -1.3380 C.3 1 UNL1 0.3180 11 C -1.4523 2.9174 -0.1760 C.3 1 UNL1 -0.1057 12 C 1.4527 -2.9174 -0.1761 C.3 1 UNL1 -0.1057 13 C 3.4235 -1.8193 0.8445 C.3 1 UNL1 0.0565 14 C -3.4235 1.8196 0.8444 C.3 1 UNL1 0.0565 15 C -5.0378 -0.4312 -0.6928 C.ar 1 UNL1 -0.1044 16 C 5.0377 0.4312 -0.6926 C.ar 1 UNL1 -0.1044 17 C -3.2973 -1.8089 -2.4502 C.ar 1 UNL1 -0.2352 18 C 3.2975 1.8090 -2.4499 C.ar 1 UNL1 -0.2352 19 C -5.5447 -1.2242 -1.7297 C.ar 1 UNL1 -0.2182 20 C 5.5449 1.2241 -1.7294 C.ar 1 UNL1 -0.2182 21 C -4.6835 -1.9003 -2.5901 C.ar 1 UNL1 -0.0962 22 C 4.6837 1.9002 -2.5897 C.ar 1 UNL1 -0.0962 23 C -2.8972 -0.3013 1.8519 C.3 1 UNL1 -0.3206 24 C 2.8970 0.3012 1.8523 C.3 1 UNL1 -0.3205 25 C -2.6800 0.8153 2.8909 C.3 1 UNL1 -0.1050 26 C 2.6781 -0.8155 2.8908 C.3 1 UNL1 -0.1050 27 C -1.8909 3.0870 2.3255 C.3 1 UNL1 -0.1302 28 C -1.4759 -3.2118 0.3999 C.3 1 UNL1 -0.0161 29 C 1.4760 3.2119 0.3998 C.3 1 UNL1 -0.0161 30 C -3.6710 -0.3252 -0.5438 C.ar 1 UNL1 -0.1520 31 C 3.6709 0.3254 -0.5436 C.ar 1 UNL1 -0.1520 32 C -2.7973 -1.0101 -1.4253 C.ar 1 UNL1 0.2334 33 C 2.7972 1.0101 -1.4253 C.ar 1 UNL1 0.2334 34 O -1.0154 -3.0304 -0.9172 O.3 1 UNL1 -0.4595 35 O 1.0154 3.0305 -0.9173 O.3 1 UNL1 -0.4596 36 C 0.4264 3.1305 1.4535 C.2 1 UNL1 -0.2773 37 C -0.4260 -3.1308 1.4534 C.2 1 UNL1 -0.2773 38 C -2.9862 2.9031 -0.1361 C.3 1 UNL1 -0.3198 39 C 2.9866 -2.9027 -0.1361 C.3 1 UNL1 -0.3198 40 C 1.8914 -3.0877 2.3250 C.3 1 UNL1 -0.1302 41 C -0.8825 3.0251 1.2071 C.2 1 UNL1 -0.0004 42 N -1.4436 -0.7106 -1.1550 N.pl3 1 UNL1 -0.5160 43 N 1.4435 0.7106 -1.1551 N.pl3 1 UNL1 -0.5160 44 C 0.8828 -3.0255 1.2068 C.2 1 UNL1 -0.0004 45 H -0.7068 0.1518 0.7137 H 1 UNL1 0.1488 46 H 0.7066 -0.1517 0.7135 H 1 UNL1 0.1487 47 H -1.5696 1.5897 -1.8700 H 1 UNL1 0.1737 48 H 1.5695 -1.5891 -1.8700 H 1 UNL1 0.1737 49 H -0.4840 -2.0056 -2.4566 H 1 UNL1 0.1554 50 H 0.4842 2.0057 -2.4567 H 1 UNL1 0.1554 51 H -1.1120 3.8079 -0.7719 H 1 UNL1 0.1723 52 H 1.1127 -3.8078 -0.7722 H 1 UNL1 0.1723 53 H 4.5445 -1.7675 0.8813 H 1 UNL1 0.1470 54 H -4.5445 1.7676 0.8812 H 1 UNL1 0.1470 55 H -3.3842 3.8880 0.1709 H 1 UNL1 0.1532 56 H -3.4097 2.7080 -1.1390 H 1 UNL1 0.1544 57 H 3.3849 -3.8876 0.1704 H 1 UNL1 0.1532 58 H 3.4099 -2.7072 -1.1390 H 1 UNL1 0.1544 59 H -3.8709 -0.7989 2.0038 H 1 UNL1 0.1540 60 H -2.1321 -1.0872 1.9359 H 1 UNL1 0.1509 61 H 3.8713 0.7976 2.0045 H 1 UNL1 0.1540 62 H 2.1329 1.0881 1.9362 H 1 UNL1 0.1509 63 H -1.6521 0.7827 3.2979 H 1 UNL1 0.1261 64 H -3.3756 0.7087 3.7497 H 1 UNL1 0.1419 65 H 1.6496 -0.7840 3.2965 H 1 UNL1 0.1261 66 H 3.3728 -0.7088 3.7504 H 1 UNL1 0.1419 67 H 2.3665 -4.1027 2.3139 H 1 UNL1 0.1539 68 H 1.4080 -3.0047 3.3227 H 1 UNL1 0.1411 69 H -2.3654 4.1023 2.3150 H 1 UNL1 0.1539 70 H -1.4072 3.0030 3.3229 H 1 UNL1 0.1411 71 H -5.7162 0.0842 -0.0169 H 1 UNL1 0.1493 72 H 5.7160 -0.0845 -0.0166 H 1 UNL1 0.1493 73 H -2.6334 -2.3518 -3.1142 H 1 UNL1 0.1663 74 H 2.6339 2.3524 -3.1138 H 1 UNL1 0.1663 75 H 0.8136 3.2073 2.4680 H 1 UNL1 0.1510 76 H -0.8130 -3.2077 2.4680 H 1 UNL1 0.1510 77 H -2.3184 -2.5176 0.5903 H 1 UNL1 0.1339 78 H -1.8899 -4.2444 0.3335 H 1 UNL1 0.1498 79 H 2.3184 2.5176 0.5899 H 1 UNL1 0.1339 80 H 1.8897 4.2447 0.3335 H 1 UNL1 0.1498 81 H -6.6190 -1.3140 -1.8584 H 1 UNL1 0.1485 82 H 6.6192 1.3137 -1.8579 H 1 UNL1 0.1485 83 H -5.0955 -2.5166 -3.3881 H 1 UNL1 0.1432 84 H 5.0958 2.5164 -3.3879 H 1 UNL1 0.1432 @BOND 1 83 21 1 2 84 22 1 3 73 17 1 4 74 18 1 5 21 17 ar 6 21 19 ar 7 22 18 ar 8 22 20 ar 9 50 10 1 10 49 9 1 11 17 32 ar 12 18 33 ar 13 48 6 1 14 47 5 1 15 81 19 1 16 82 20 1 17 19 15 ar 18 20 16 ar 19 32 42 1 20 32 30 ar 21 33 43 1 22 33 31 ar 23 10 43 1 24 10 35 1 25 10 5 1 26 9 42 1 27 9 34 1 28 9 6 1 29 43 4 1 30 42 3 1 31 56 38 1 32 58 39 1 33 35 29 1 34 34 28 1 35 5 11 1 36 5 3 1 37 6 12 1 38 6 4 1 39 52 12 1 40 51 11 1 41 15 30 ar 42 15 71 1 43 16 31 ar 44 16 72 1 45 30 7 1 46 31 8 1 47 12 39 1 48 12 44 1 49 11 38 1 50 11 41 1 51 38 55 1 52 38 14 1 53 39 57 1 54 39 13 1 55 3 7 1 56 3 45 1 57 4 8 1 58 4 46 1 59 78 28 1 60 80 29 1 61 29 79 1 62 29 36 1 63 28 77 1 64 28 37 1 65 7 14 1 66 7 23 1 67 8 13 1 68 8 24 1 69 14 54 1 70 14 2 1 71 13 53 1 72 13 1 1 73 44 37 2 74 44 40 1 75 41 36 2 76 41 27 1 77 37 76 1 78 36 75 1 79 23 60 1 80 23 59 1 81 23 25 1 82 24 62 1 83 24 61 1 84 24 26 1 85 1 40 1 86 1 26 1 87 2 27 1 88 2 25 1 89 67 40 1 90 69 27 1 91 40 68 1 92 27 70 1 93 26 65 1 94 26 66 1 95 25 63 1 96 25 64 1