@MOLECULE methyl (3s,4s,13r,14e,21r)-9-acetyl-14-ethylidene-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2e,7r,11r)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]oxy}propyl)-13,14-dihydro-21-phorbinecarboxylate 139 144 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0732 -0.8982 -0.9580 C.3 1 UNL111111111 -0.0041 2 C -4.3356 -1.2041 -0.2318 C.2 1 UNL111111111 -0.2608 3 C -5.4474 -1.6013 -0.8641 C.2 1 UNL111111111 0.0443 4 C -5.5014 -1.7673 -2.3476 C.3 1 UNL111111111 -0.4594 5 C -6.7084 -1.9190 -0.1186 C.3 1 UNL111111111 -0.2916 6 C -7.7710 -0.8368 -0.3740 C.3 1 UNL111111111 -0.2580 7 C -9.1085 -1.2343 0.2610 C.3 1 UNL111111111 -0.2924 8 C -10.2222 -0.2163 -0.0582 C.3 1 UNL111111111 -0.0790 9 C -9.9568 1.1117 0.6600 C.3 1 UNL111111111 -0.4509 10 N 4.7975 -0.3380 0.8087 N.2 1 UNL111111111 -0.4541 11 N 7.0534 -2.1057 0.1219 N.ar 1 UNL111111111 -0.4337 12 N 8.7297 0.2085 -0.8540 N.2 1 UNL111111111 -0.4560 13 N 6.5969 1.9071 -0.1780 N.ar 1 UNL111111111 -0.1973 14 C -11.5814 -0.8041 0.3743 C.3 1 UNL111111111 -0.2908 15 C -12.7547 0.0044 -0.1936 C.3 1 UNL111111111 -0.2688 16 C -14.0912 -0.5505 0.3146 C.3 1 UNL111111111 -0.2909 17 C -15.2840 0.2904 -0.1847 C.3 1 UNL111111111 -0.0785 18 C -15.3116 1.6551 0.5136 C.3 1 UNL111111111 -0.4506 19 C -16.5900 -0.4838 0.0848 C.3 1 UNL111111111 -0.2899 20 C -17.7974 0.1807 -0.5886 C.3 1 UNL111111111 -0.2693 21 C -19.0745 -0.6237 -0.3148 C.3 1 UNL111111111 -0.2899 22 C -20.3255 0.0882 -0.8643 C.3 1 UNL111111111 -0.0590 23 C -20.3903 -0.0128 -2.3927 C.3 1 UNL111111111 -0.4533 24 C 3.8280 0.6960 0.9124 C.2 1 UNL111111111 0.1401 25 O -0.5015 -0.7002 -1.5148 O.2 1 UNL111111111 -0.5142 26 C 6.2084 -2.9762 0.8117 C.ar 1 UNL111111111 0.2336 27 C 9.5836 -0.7718 -1.0135 C.2 1 UNL111111111 0.2513 28 C 7.4029 2.9170 -0.7345 C.ar 1 UNL111111111 -0.0255 29 O 3.2620 3.3317 3.0435 O.2 1 UNL111111111 -0.4866 30 C -21.5869 -0.5344 -0.2499 C.3 1 UNL111111111 -0.4575 31 C 2.5063 0.1415 1.4202 C.3 1 UNL111111111 -0.1506 32 O -2.0975 -0.6235 0.0613 O.3 1 UNL111111111 -0.4370 33 C 6.9220 -4.2945 0.8681 C.ar 1 UNL111111111 0.1087 34 C 10.9195 -0.3130 -1.6275 C.3 1 UNL111111111 -0.1481 35 C 6.6662 4.1331 -0.7355 C.ar 1 UNL111111111 0.0952 36 O 1.3846 3.8087 1.9029 O.3 1 UNL111111111 -0.3998 37 C 2.8785 -1.3175 1.8338 C.3 1 UNL111111111 -0.1529 38 C 8.1262 -4.1445 0.2569 C.ar 1 UNL111111111 -0.2541 39 C 10.6465 1.1555 -1.8798 C.2 1 UNL111111111 -0.0863 40 C 5.3967 3.8328 -0.2095 C.ar 1 UNL111111111 -0.3071 41 C 4.3078 -1.4527 1.2946 C.2 1 UNL111111111 0.2576 42 C 8.2800 -2.7287 -0.1639 C.ar 1 UNL111111111 0.2875 43 C 9.3067 1.4330 -1.3141 C.2 1 UNL111111111 0.0882 44 C 5.3888 2.4377 0.1025 C.ar 1 UNL111111111 0.1180 45 C 1.4640 0.1680 0.3001 C.3 1 UNL111111111 -0.2640 46 C 9.1194 -5.2075 0.0439 C.2 1 UNL111111111 0.5122 47 C 11.4331 2.0224 -2.5230 C.2 1 UNL111111111 -0.1247 48 C 4.1165 4.3966 0.1347 C.2 1 UNL111111111 0.5320 49 C 0.0878 -0.2681 0.8051 C.3 1 UNL111111111 -0.3500 50 C 9.7860 -5.2905 -1.2953 C.3 1 UNL111111111 -0.5439 51 O 9.3542 -6.0159 0.9103 O.2 1 UNL111111111 -0.4465 52 C 12.7541 1.6743 -3.1082 C.3 1 UNL111111111 -0.4437 53 C 3.2166 3.1782 0.6153 C.3 1 UNL111111111 -0.3097 54 O 3.6978 5.5164 0.0938 O.2 1 UNL111111111 -0.4369 55 C 0.7625 4.1912 3.1240 C.3 1 UNL111111111 -0.1712 56 C -0.8119 -0.5430 -0.3621 C.2 1 UNL111111111 0.6090 57 C 2.6915 3.4408 1.9911 C.2 1 UNL111111111 0.6034 58 C 4.1201 1.9660 0.5902 C.2 1 UNL111111111 -0.0595 59 C 4.9836 -2.7148 1.3290 C.2 1 UNL111111111 -0.3423 60 C 9.3925 -2.1508 -0.6749 C.2 1 UNL111111111 -0.3494 61 C 8.7114 2.6442 -1.2391 C.2 1 UNL111111111 -0.1477 62 C 2.8438 -1.5155 3.3419 C.3 1 UNL111111111 -0.4472 63 C 6.3332 -5.4841 1.4893 C.3 1 UNL111111111 -0.4667 64 C 12.0646 -0.5196 -0.6431 C.3 1 UNL111111111 -0.4350 65 C 7.1329 5.4416 -1.2176 C.3 1 UNL111111111 -0.4446 66 H -2.7176 -1.7470 -1.5768 H 1 UNL111111111 0.1466 67 H -3.1498 0.0062 -1.5933 H 1 UNL111111111 0.1430 68 H -4.2847 -1.0828 0.8488 H 1 UNL111111111 0.1707 69 H -4.8193 -2.5625 -2.6841 H 1 UNL111111111 0.1586 70 H -6.5035 -2.0345 -2.7096 H 1 UNL111111111 0.1566 71 H -5.2074 -0.8443 -2.8696 H 1 UNL111111111 0.1588 72 H -7.0912 -2.9113 -0.4338 H 1 UNL111111111 0.1489 73 H -6.5236 -2.0102 0.9700 H 1 UNL111111111 0.1459 74 H -7.4206 0.1301 0.0339 H 1 UNL111111111 0.1431 75 H -7.8994 -0.6756 -1.4607 H 1 UNL111111111 0.1391 76 H -9.4076 -2.2350 -0.1047 H 1 UNL111111111 0.1351 77 H -8.9945 -1.3340 1.3559 H 1 UNL111111111 0.1398 78 H -10.2424 -0.0373 -1.1594 H 1 UNL111111111 0.1316 79 H -9.0083 1.5567 0.3408 H 1 UNL111111111 0.1430 80 H -10.7452 1.8435 0.4528 H 1 UNL111111111 0.1426 81 H -9.9102 0.9775 1.7459 H 1 UNL111111111 0.1441 82 H 6.8565 -1.1289 -0.0487 H 1 UNL111111111 0.3686 83 H 6.8929 0.9561 -0.0461 H 1 UNL111111111 0.3451 84 H -11.6621 -1.8547 0.0376 H 1 UNL111111111 0.1350 85 H -11.6408 -0.8353 1.4777 H 1 UNL111111111 0.1388 86 H -12.6538 1.0681 0.0938 H 1 UNL111111111 0.1395 87 H -12.7307 -0.0139 -1.2987 H 1 UNL111111111 0.1348 88 H -14.2046 -1.5992 -0.0188 H 1 UNL111111111 0.1354 89 H -14.0940 -0.5829 1.4195 H 1 UNL111111111 0.1386 90 H -15.1791 0.4469 -1.2841 H 1 UNL111111111 0.1314 91 H -16.1281 2.2805 0.1367 H 1 UNL111111111 0.1426 92 H -15.4492 1.5481 1.5947 H 1 UNL111111111 0.1438 93 H -14.3795 2.2068 0.3531 H 1 UNL111111111 0.1410 94 H -16.4905 -1.5225 -0.2834 H 1 UNL111111111 0.1353 95 H -16.7594 -0.5640 1.1742 H 1 UNL111111111 0.1383 96 H -17.9187 1.2159 -0.2183 H 1 UNL111111111 0.1373 97 H -17.6254 0.2655 -1.6774 H 1 UNL111111111 0.1363 98 H -18.9901 -1.6339 -0.7546 H 1 UNL111111111 0.1382 99 H -19.1865 -0.7794 0.7749 H 1 UNL111111111 0.1368 100 H -20.2835 1.1664 -0.5767 H 1 UNL111111111 0.1286 101 H -19.5338 0.4819 -2.8625 H 1 UNL111111111 0.1422 102 H -20.3923 -1.0567 -2.7245 H 1 UNL111111111 0.1437 103 H -21.2986 0.4581 -2.7832 H 1 UNL111111111 0.1407 104 H -21.5938 -0.4303 0.8398 H 1 UNL111111111 0.1412 105 H -22.4928 -0.0521 -0.6317 H 1 UNL111111111 0.1424 106 H -21.6600 -1.6019 -0.4823 H 1 UNL111111111 0.1441 107 H 2.1492 0.7262 2.2968 H 1 UNL111111111 0.1684 108 H 11.1137 -0.8541 -2.5806 H 1 UNL111111111 0.1588 109 H 2.2165 -2.0569 1.3327 H 1 UNL111111111 0.1577 110 H 1.3962 1.1854 -0.1394 H 1 UNL111111111 0.1613 111 H 1.7914 -0.4802 -0.5428 H 1 UNL111111111 0.1722 112 H 11.1355 3.0643 -2.6523 H 1 UNL111111111 0.1513 113 H 0.1575 -1.1829 1.4324 H 1 UNL111111111 0.1753 114 H -0.3579 0.5029 1.4696 H 1 UNL111111111 0.1832 115 H 9.3294 -4.6434 -2.0557 H 1 UNL111111111 0.1775 116 H 10.8539 -5.0336 -1.2183 H 1 UNL111111111 0.1832 117 H 9.7520 -6.3249 -1.6753 H 1 UNL111111111 0.1827 118 H 12.9477 2.2315 -4.0367 H 1 UNL111111111 0.1553 119 H 13.5693 1.9193 -2.4083 H 1 UNL111111111 0.1605 120 H 12.8460 0.6058 -3.3477 H 1 UNL111111111 0.1519 121 H 2.3848 3.0797 -0.1265 H 1 UNL111111111 0.2033 122 H 1.3211 5.0070 3.5980 H 1 UNL111111111 0.1432 123 H -0.2285 4.5300 2.8003 H 1 UNL111111111 0.1442 124 H 0.6964 3.3326 3.7980 H 1 UNL111111111 0.1329 125 H 4.4406 -3.5236 1.8245 H 1 UNL111111111 0.1794 126 H 10.2744 -2.7791 -0.8358 H 1 UNL111111111 0.1821 127 H 9.2503 3.5231 -1.6125 H 1 UNL111111111 0.1665 128 H 1.8325 -1.3775 3.7428 H 1 UNL111111111 0.1518 129 H 3.1748 -2.5208 3.6279 H 1 UNL111111111 0.1476 130 H 3.5013 -0.8013 3.8591 H 1 UNL111111111 0.1648 131 H 5.4117 -5.8073 0.9776 H 1 UNL111111111 0.1748 132 H 7.0269 -6.3464 1.4897 H 1 UNL111111111 0.1900 133 H 6.0696 -5.3062 2.5473 H 1 UNL111111111 0.1807 134 H 12.2225 -1.5795 -0.4162 H 1 UNL111111111 0.1474 135 H 13.0057 -0.1165 -1.0353 H 1 UNL111111111 0.1512 136 H 11.8674 -0.0039 0.3078 H 1 UNL111111111 0.1627 137 H 8.2071 5.5995 -1.0487 H 1 UNL111111111 0.1539 138 H 6.9449 5.5561 -2.2980 H 1 UNL111111111 0.1631 139 H 6.5979 6.2684 -0.7185 H 1 UNL111111111 0.1737 @BOND 1 1 66 1 2 1 67 1 3 2 1 1 4 2 68 1 5 3 2 2 6 3 4 1 7 4 69 1 8 4 70 1 9 4 71 1 10 5 3 1 11 5 72 1 12 5 73 1 13 6 5 1 14 6 74 1 15 6 75 1 16 7 6 1 17 7 76 1 18 7 77 1 19 8 7 1 20 8 78 1 21 9 8 1 22 9 79 1 23 9 80 1 24 9 81 1 25 11 42 ar 26 11 82 1 27 12 27 1 28 12 43 2 29 13 28 ar 30 13 83 1 31 14 8 1 32 14 84 1 33 14 85 1 34 15 14 1 35 15 16 1 36 15 86 1 37 15 87 1 38 16 88 1 39 16 89 1 40 17 16 1 41 17 18 1 42 17 90 1 43 18 91 1 44 18 92 1 45 18 93 1 46 19 17 1 47 19 94 1 48 19 95 1 49 20 19 1 50 20 96 1 51 20 97 1 52 21 20 1 53 21 98 1 54 21 99 1 55 22 21 1 56 22 100 1 57 23 22 1 58 23 101 1 59 23 102 1 60 23 103 1 61 24 10 2 62 24 58 1 63 26 11 ar 64 26 33 ar 65 27 34 1 66 28 61 2 67 29 57 2 68 30 22 1 69 30 104 1 70 30 105 1 71 30 106 1 72 31 24 1 73 31 45 1 74 31 107 1 75 32 1 1 76 32 56 1 77 33 38 ar 78 34 64 1 79 34 108 1 80 35 28 ar 81 35 65 1 82 36 57 1 83 37 31 1 84 37 41 1 85 37 109 1 86 38 42 ar 87 38 46 1 88 39 34 1 89 39 47 2 90 40 35 ar 91 41 10 1 92 41 59 2 93 42 60 1 94 43 39 1 95 44 13 ar 96 44 40 ar 97 45 110 1 98 45 111 1 99 46 50 1 100 46 51 2 101 47 52 1 102 47 112 1 103 48 40 1 104 49 45 1 105 49 56 1 106 49 113 1 107 49 114 1 108 50 115 1 109 50 116 1 110 50 117 1 111 52 118 1 112 52 119 1 113 52 120 1 114 53 48 1 115 53 58 1 116 53 121 1 117 54 48 2 118 55 36 1 119 55 122 1 120 55 123 1 121 55 124 1 122 56 25 2 123 57 53 1 124 58 44 2 125 59 26 1 126 59 125 1 127 60 27 2 128 60 126 1 129 61 43 1 130 61 127 1 131 62 37 1 132 62 128 1 133 62 129 1 134 62 130 1 135 63 33 1 136 63 131 1 137 63 132 1 138 63 133 1 139 64 134 1 140 64 135 1 141 64 136 1 142 65 137 1 143 65 138 1 144 65 139 1