@MOLECULE 4.beta.-phorbol 12,13-dibutyrate 76 79 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -3.4513 0.6435 0.2870 C.3 1 UNL1 0.1943 2 C -2.5675 0.1153 -0.8701 C.3 1 UNL1 -0.1957 3 C -1.1055 -0.8935 0.9204 C.3 1 UNL1 -0.1871 4 C 1.2971 0.5986 -0.1562 C.3 1 UNL1 0.0955 5 C -0.1579 1.0758 -0.3553 C.3 1 UNL1 -0.1713 6 C -1.1002 -0.1501 -0.4670 C.3 1 UNL1 0.3469 7 C 0.2793 -1.3864 1.2594 C.3 1 UNL1 -0.2297 8 C 1.4653 -0.5818 0.7683 C.3 1 UNL1 0.0929 9 C 4.1459 4.1800 -0.1013 C.3 1 UNL1 -0.2314 10 C 3.7978 3.0752 0.9049 C.3 1 UNL1 -0.3478 11 C 4.1113 -3.6790 -1.8314 C.3 1 UNL1 -0.2273 12 C 4.1093 -2.4882 -0.8683 C.3 1 UNL1 -0.3453 13 C -4.3856 -2.9545 0.9667 C.3 1 UNL1 -0.0098 14 C 4.7204 5.4000 0.6142 C.3 1 UNL1 -0.4387 15 C 5.5393 -4.1290 -2.1285 C.3 1 UNL1 -0.4408 16 C 0.6623 0.6067 2.9659 C.3 1 UNL1 -0.4435 17 C 2.0631 -1.4601 3.1368 C.3 1 UNL1 -0.4336 18 C -4.5840 2.7567 -2.7305 C.3 1 UNL1 -0.4255 19 C -0.1763 1.9856 -1.5820 C.3 1 UNL1 -0.4395 20 H -3.3364 -3.8344 -0.4685 H 1 UNL1 0.3200 21 H -3.2105 1.9904 1.7222 H 1 UNL1 0.3271 22 H 0.2161 -1.3829 -1.3665 H 1 UNL1 0.3686 23 O 3.8797 1.1773 -0.6099 O.2 1 UNL1 -0.5211 24 O 1.7673 -2.1216 -1.4066 O.2 1 UNL1 -0.5436 25 O -5.4289 2.0548 0.0874 O.2 1 UNL1 -0.4391 26 C -4.0948 -0.4487 1.1440 C.3 1 UNL1 -0.3290 27 O -3.8166 -4.0912 0.3474 O.3 1 UNL1 -0.5460 28 O -2.6535 1.4915 1.0852 O.3 1 UNL1 -0.5525 29 O -0.6806 -1.0038 -1.4943 O.3 1 UNL1 -0.6112 30 C 3.2770 1.8856 0.1546 C.2 1 UNL1 0.6190 31 C 2.7180 -1.9805 -0.6756 C.2 1 UNL1 0.6287 32 O 1.9616 1.7190 0.4402 O.3 1 UNL1 -0.4313 33 O 2.6483 -1.2838 0.4876 O.3 1 UNL1 -0.3969 34 C -3.4383 -1.7893 1.0112 C.2 1 UNL1 -0.0953 35 C -3.9420 1.8042 -1.8085 C.2 1 UNL1 -0.1625 36 C -4.4582 1.5892 -0.4392 C.2 1 UNL1 0.4086 37 C -2.1155 -1.9938 0.9350 C.2 1 UNL1 -0.1298 38 C -2.8636 1.0268 -2.0261 C.2 1 UNL1 -0.0565 39 C 1.1551 -0.6280 2.2639 C.3 1 UNL1 0.0558 40 H -1.4088 -0.1359 1.7006 H 1 UNL1 0.1924 41 H -2.9610 -0.9004 -1.1953 H 1 UNL1 0.1999 42 H 0.3747 -2.4796 1.2491 H 1 UNL1 0.1772 43 H 4.8731 3.7963 -0.8465 H 1 UNL1 0.1519 44 H 3.2436 4.4664 -0.6771 H 1 UNL1 0.1432 45 H 4.6959 2.7759 1.4847 H 1 UNL1 0.1741 46 H 3.0582 3.4413 1.6473 H 1 UNL1 0.1753 47 H 4.9663 6.1968 -0.0979 H 1 UNL1 0.1452 48 H 4.0093 5.8170 1.3365 H 1 UNL1 0.1449 49 H 5.6401 5.1543 1.1573 H 1 UNL1 0.1447 50 H 3.5239 -4.5160 -1.4055 H 1 UNL1 0.1432 51 H 3.5910 -3.4042 -2.7735 H 1 UNL1 0.1581 52 H 4.5783 -2.7555 0.1016 H 1 UNL1 0.1775 53 H 4.7341 -1.6523 -1.2671 H 1 UNL1 0.1959 54 H 5.5486 -4.9909 -2.8063 H 1 UNL1 0.1444 55 H 6.1212 -3.3327 -2.6073 H 1 UNL1 0.1461 56 H 6.0704 -4.4247 -1.2170 H 1 UNL1 0.1423 57 H -1.7089 -3.0061 0.8678 H 1 UNL1 0.1635 58 H -4.0594 -0.1408 2.2151 H 1 UNL1 0.1710 59 H -5.1798 -0.5073 0.9101 H 1 UNL1 0.1635 60 H -2.2740 0.9538 -2.9277 H 1 UNL1 0.1732 61 H 1.7677 0.3790 -1.1508 H 1 UNL1 0.1723 62 H -0.4744 1.6809 0.5347 H 1 UNL1 0.1794 63 H -0.0529 0.3508 3.7589 H 1 UNL1 0.1529 64 H 1.4936 1.1562 3.4286 H 1 UNL1 0.1559 65 H 0.1671 1.3177 2.2885 H 1 UNL1 0.1646 66 H 2.3843 -2.3891 2.6479 H 1 UNL1 0.1554 67 H 2.9772 -0.9074 3.3923 H 1 UNL1 0.1539 68 H 1.5627 -1.7375 4.0730 H 1 UNL1 0.1504 69 H -5.3255 -2.7191 0.4309 H 1 UNL1 0.1239 70 H -4.6315 -3.3235 1.9835 H 1 UNL1 0.1476 71 H -5.1913 2.2377 -3.4892 H 1 UNL1 0.1593 72 H -5.2634 3.4453 -2.2010 H 1 UNL1 0.1664 73 H -3.8503 3.3744 -3.2682 H 1 UNL1 0.1548 74 H -0.1123 1.4048 -2.5112 H 1 UNL1 0.1582 75 H -1.0842 2.6005 -1.6118 H 1 UNL1 0.1533 76 H 0.6688 2.6859 -1.5672 H 1 UNL1 0.1489 @BOND 1 71 18 1 2 73 18 1 3 60 38 1 4 54 15 1 5 51 11 1 6 18 72 1 7 18 35 1 8 55 15 1 9 74 19 1 10 15 11 1 11 15 56 1 12 38 35 2 13 38 2 1 14 11 50 1 15 11 12 1 16 35 36 1 17 75 19 1 18 19 76 1 19 19 5 1 20 29 22 1 21 29 6 1 22 24 31 2 23 53 12 1 24 41 2 1 25 61 4 1 26 2 6 1 27 2 1 1 28 12 31 1 29 12 52 1 30 43 9 1 31 44 9 1 32 31 33 1 33 23 30 2 34 20 27 1 35 6 5 1 36 6 3 1 37 36 25 2 38 36 1 1 39 5 4 1 40 5 62 1 41 4 32 1 42 4 8 1 43 9 14 1 44 9 10 1 45 47 14 1 46 30 32 1 47 30 10 1 48 1 28 1 49 1 26 1 50 27 13 1 51 69 13 1 52 33 8 1 53 14 49 1 54 14 48 1 55 8 7 1 56 8 39 1 57 57 37 1 58 10 45 1 59 10 46 1 60 59 26 1 61 3 37 1 62 3 7 1 63 3 40 1 64 37 34 2 65 13 34 1 66 13 70 1 67 34 26 1 68 28 21 1 69 26 58 1 70 42 7 1 71 7 39 1 72 39 16 1 73 39 17 1 74 65 16 1 75 66 17 1 76 16 64 1 77 16 63 1 78 17 67 1 79 17 68 1