@MOLECULE methyl (3beta,16beta,17alpha,18beta,20alpha)-1,5-dibromo-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate 84 89 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 BR -2.7212 -2.9289 -2.2099 Br 1 UNL1 -0.3291 2 BR -2.3325 1.7470 2.1606 Br 1 UNL1 0.0412 3 O 1.9464 -4.2905 2.1396 O.3 1 UNL1 -0.3810 4 O 3.1861 -1.8575 -0.1840 O.3 1 UNL1 -0.4376 5 O 2.2652 -0.3688 2.8261 O.3 1 UNL1 -0.4375 6 O 1.3433 0.1867 0.8753 O.2 1 UNL1 -0.5199 7 O 5.2090 -2.0114 0.7758 O.2 1 UNL1 -0.5021 8 O -7.7475 2.7992 0.7572 O.3 1 UNL1 -0.3074 9 O 2.6691 2.7933 -1.8663 O.3 1 UNL1 -0.2733 10 O 7.1773 2.5313 -0.3888 O.3 1 UNL1 -0.3280 11 O 4.9535 4.0210 -1.4062 O.3 1 UNL1 -0.3064 12 N -0.7681 -0.8852 -1.4910 N.3 1 UNL1 -0.4456 13 N -3.3725 0.4743 0.9122 N.ar 1 UNL1 -0.2626 14 C -0.0210 -2.5891 0.8670 C.3 1 UNL1 -0.0831 15 C 0.4282 -2.9023 -0.5712 C.3 1 UNL1 -0.1355 16 C -1.2813 -1.7123 0.8576 C.3 1 UNL1 -0.3286 17 C 1.0669 -2.0817 1.8346 C.3 1 UNL1 -0.2369 18 C -1.2440 -0.5295 -0.1341 C.3 1 UNL1 0.0936 19 C 0.4927 -1.6438 -1.4539 C.3 1 UNL1 -0.0910 20 C 1.7530 -3.6745 -0.6257 C.3 1 UNL1 -0.3064 21 C 2.3240 -2.9800 1.7556 C.3 1 UNL1 0.0569 22 C 2.8365 -3.1521 0.3094 C.3 1 UNL1 0.1113 23 C -2.5907 0.1057 -0.2230 C.ar 1 UNL1 -0.0121 24 C -1.6859 -1.1736 -2.5207 C.3 1 UNL1 0.1654 25 C -3.2824 0.3237 -1.3861 C.ar 1 UNL1 -0.0035 26 C -2.7640 -0.0927 -2.7000 C.3 1 UNL1 -0.2970 27 C 1.5233 -0.6547 1.7148 C.2 1 UNL1 0.6227 28 C -4.5330 0.9805 -1.0478 C.ar 1 UNL1 -0.1436 29 C -4.5235 1.1375 0.3733 C.ar 1 UNL1 0.1468 30 C 2.2487 -4.6029 3.4868 C.3 1 UNL1 -0.1966 31 C -5.6235 1.4120 -1.7884 C.ar 1 UNL1 -0.0446 32 C 4.4093 -1.3623 0.1498 C.2 1 UNL1 0.6067 33 C -5.5680 1.7378 1.0566 C.ar 1 UNL1 -0.3014 34 C -6.6820 2.0210 -1.1246 C.ar 1 UNL1 -0.2656 35 C -6.6424 2.1768 0.2746 C.ar 1 UNL1 0.2697 36 C 2.8435 0.9311 2.8732 C.3 1 UNL1 -0.1624 37 C 4.5581 0.0280 -0.3251 C.ar 1 UNL1 -0.0811 38 C 5.7796 0.6615 -0.1143 C.ar 1 UNL1 -0.1998 39 C 3.4893 0.6960 -0.9209 C.ar 1 UNL1 -0.2261 40 C 3.6324 2.0311 -1.2970 C.ar 1 UNL1 0.1896 41 C 5.9243 1.9933 -0.5130 C.ar 1 UNL1 0.1620 42 C -7.8204 2.9995 2.1630 C.3 1 UNL1 -0.2033 43 C 4.8658 2.6890 -1.1048 C.ar 1 UNL1 0.0461 44 C 1.3580 2.2312 -1.9003 C.3 1 UNL1 -0.2102 45 C 7.2342 3.6552 0.4880 C.3 1 UNL1 -0.1982 46 C 5.7236 4.2600 -2.5863 C.3 1 UNL1 -0.2069 47 H -0.3264 -3.5871 1.3074 H 1 UNL1 0.1588 48 H -0.3533 -3.5832 -1.0051 H 1 UNL1 0.1581 49 H -1.4830 -1.3184 1.8731 H 1 UNL1 0.1605 50 H -2.1618 -2.3494 0.6275 H 1 UNL1 0.1721 51 H 0.6402 -2.1955 2.8745 H 1 UNL1 0.1803 52 H -0.5053 0.2497 0.2301 H 1 UNL1 0.1978 53 H 1.2770 -0.9472 -1.0569 H 1 UNL1 0.1806 54 H 0.8007 -1.9115 -2.4862 H 1 UNL1 0.1362 55 H 2.1363 -3.6932 -1.6655 H 1 UNL1 0.1552 56 H 1.5610 -4.7370 -0.3517 H 1 UNL1 0.1660 57 H 3.1395 -2.5817 2.4030 H 1 UNL1 0.1526 58 H 3.7360 -3.8119 0.2956 H 1 UNL1 0.1543 59 H -1.1659 -1.4045 -3.4799 H 1 UNL1 0.1563 60 H -3.5769 -0.4382 -3.3745 H 1 UNL1 0.1793 61 H -2.3090 0.7861 -3.2190 H 1 UNL1 0.1783 62 H 1.8715 -5.6290 3.5881 H 1 UNL1 0.1481 63 H 1.7256 -3.9341 4.1764 H 1 UNL1 0.1238 64 H 3.3296 -4.5764 3.6598 H 1 UNL1 0.1291 65 H -5.6514 1.2712 -2.8682 H 1 UNL1 0.1607 66 H -5.5439 1.8495 2.1344 H 1 UNL1 0.1831 67 H -7.5521 2.3805 -1.6701 H 1 UNL1 0.1770 68 H 3.3915 0.9244 3.8214 H 1 UNL1 0.1417 69 H 2.0575 1.6937 2.8659 H 1 UNL1 0.1415 70 H 3.5213 1.0741 2.0227 H 1 UNL1 0.1447 71 H 6.6163 0.1381 0.3522 H 1 UNL1 0.1938 72 H 2.5377 0.1764 -1.0772 H 1 UNL1 0.2026 73 H -8.7936 3.4970 2.2742 H 1 UNL1 0.1527 74 H -7.0141 3.6556 2.5060 H 1 UNL1 0.1367 75 H -7.8164 2.0433 2.6964 H 1 UNL1 0.1390 76 H 0.7559 3.0781 -2.2513 H 1 UNL1 0.1495 77 H 1.0272 1.9162 -0.9015 H 1 UNL1 0.1605 78 H 1.3135 1.4008 -2.6105 H 1 UNL1 0.1360 79 H 8.2901 3.9448 0.4305 H 1 UNL1 0.1442 80 H 6.9682 3.3521 1.5049 H 1 UNL1 0.1309 81 H 6.5883 4.4686 0.1407 H 1 UNL1 0.1477 82 H 5.6963 5.3526 -2.6696 H 1 UNL1 0.1468 83 H 5.2445 3.7946 -3.4527 H 1 UNL1 0.1335 84 H 6.7499 3.8978 -2.4630 H 1 UNL1 0.1425 @BOND 1 59 24 1 2 83 46 1 3 60 26 1 4 61 26 1 5 65 31 1 6 26 24 1 7 26 25 1 8 82 46 1 9 78 44 1 10 46 84 1 11 46 11 1 12 24 1 1 13 24 12 1 14 54 19 1 15 76 44 1 16 44 9 1 17 44 77 1 18 9 40 1 19 31 34 ar 20 31 28 ar 21 67 34 1 22 55 20 1 23 12 19 1 24 12 18 1 25 19 53 1 26 19 15 1 27 11 43 1 28 25 28 ar 29 25 23 ar 30 40 43 ar 31 40 39 ar 32 34 35 ar 33 43 41 ar 34 72 39 1 35 28 29 ar 36 48 15 1 37 39 37 ar 38 20 15 1 39 20 56 1 40 20 22 1 41 15 14 1 42 41 10 1 43 41 38 ar 44 10 45 1 45 37 38 ar 46 37 32 1 47 23 18 1 48 23 13 ar 49 4 32 1 50 4 22 1 51 18 52 1 52 18 16 1 53 38 71 1 54 81 45 1 55 32 7 2 56 35 8 1 57 35 33 ar 58 58 22 1 59 22 21 1 60 29 13 ar 61 29 33 ar 62 79 45 1 63 45 80 1 64 50 16 1 65 8 42 1 66 16 14 1 67 16 49 1 68 14 47 1 69 14 17 1 70 6 27 2 71 13 2 1 72 33 66 1 73 27 17 1 74 27 5 1 75 21 17 1 76 21 3 1 77 21 57 1 78 17 51 1 79 70 36 1 80 3 30 1 81 42 73 1 82 42 74 1 83 42 75 1 84 5 36 1 85 69 36 1 86 36 68 1 87 30 62 1 88 30 64 1 89 30 63 1