@MOLECULE (1r,3s,5r,7s,8r)-1-benzoyl-6,6-dimethyl-3,5-bis(3-methyl-2-buten-1-yl)-8-(2-methyl-1-propen-1-yl)-2,4,9-adamantanetrione 77 80 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 1.0116 -0.4114 0.4481 C.3 1 UNL1 -0.3262 2 C -0.3626 -0.4144 -1.6962 C.3 1 UNL1 -0.1581 3 C -1.1817 -1.7301 0.3519 C.3 1 UNL1 -0.1805 4 C 0.8429 -2.5066 -0.9440 C.3 1 UNL1 -0.1553 5 C 1.7864 -1.6747 -0.0320 C.3 1 UNL1 -0.0642 6 C 2.3565 2.8131 0.8221 C.ar 1 UNL1 -0.0804 7 C 2.0094 4.1620 0.7827 C.ar 1 UNL1 -0.1668 8 C 0.8027 4.5880 1.3365 C.ar 1 UNL1 -0.1315 9 C -0.0512 3.6702 1.9462 C.ar 1 UNL1 -0.1589 10 C 0.2920 2.3204 1.9917 C.ar 1 UNL1 -0.1119 11 C -0.8367 0.4977 -2.8359 C.3 1 UNL1 -0.2379 12 C -2.4455 -2.0572 1.1605 C.3 1 UNL1 -0.2432 13 C 0.0521 -3.8437 1.0705 C.3 1 UNL1 -0.4729 14 C -1.2781 -3.8880 -1.0186 C.3 1 UNL1 -0.4724 15 C 0.0818 3.4317 -2.4825 C.3 1 UNL1 -0.4590 16 C -2.1601 3.8890 -1.4623 C.3 1 UNL1 -0.4641 17 C 4.5746 -2.3785 0.8916 C.3 1 UNL1 -0.4749 18 C 5.4704 -1.1362 -1.1122 C.3 1 UNL1 -0.4683 19 C -5.2807 -1.3680 0.3246 C.3 1 UNL1 -0.4666 20 C -5.0629 0.7711 1.6450 C.3 1 UNL1 -0.4589 21 C 1.4877 1.8968 1.4152 C.ar 1 UNL1 -0.1283 22 O -0.3692 -0.6952 2.3603 O.2 1 UNL1 -0.4123 23 O -2.6666 -0.9347 -1.3503 O.2 1 UNL1 -0.4137 24 O 2.7328 -0.0150 2.0467 O.2 1 UNL1 -0.4182 25 O 1.2222 1.3071 -1.1841 O.2 1 UNL1 -0.4064 26 C -1.2526 2.8869 -2.1078 C.2 1 UNL1 0.0926 27 C 4.2758 -1.5953 -0.3410 C.2 1 UNL1 0.1213 28 C 1.8467 0.4569 1.3876 C.2 1 UNL1 0.5083 29 C -4.4283 -0.5066 1.1949 C.2 1 UNL1 0.0844 30 C -1.6542 1.6207 -2.2784 C.2 1 UNL1 -0.2654 31 C 3.0369 -1.2889 -0.7523 C.2 1 UNL1 -0.2991 32 C -3.1771 -0.8153 1.5605 C.2 1 UNL1 -0.2511 33 C 0.3986 -1.6761 -2.1689 C.3 1 UNL1 -0.2807 34 C 0.6405 0.3221 -0.8279 C.2 1 UNL1 0.4831 35 C -0.2191 -0.9062 1.1887 C.2 1 UNL1 0.4789 36 C -1.5495 -0.9684 -0.9180 C.2 1 UNL1 0.4722 37 C -0.3964 -2.9999 -0.1301 C.3 1 UNL1 0.1070 38 H 1.4078 -3.3971 -1.3034 H 1 UNL1 0.1531 39 H -0.2353 -2.2776 -2.8454 H 1 UNL1 0.1563 40 H 1.2747 -1.3881 -2.7802 H 1 UNL1 0.1601 41 H 2.0470 -2.2767 0.8770 H 1 UNL1 0.1687 42 H -0.7965 -4.3567 1.5400 H 1 UNL1 0.1556 43 H 0.7657 -4.6179 0.7680 H 1 UNL1 0.1496 44 H 0.5257 -3.2474 1.8606 H 1 UNL1 0.1618 45 H -1.7774 -3.3294 -1.8190 H 1 UNL1 0.1584 46 H -0.6908 -4.6849 -1.4879 H 1 UNL1 0.1497 47 H -2.0733 -4.3746 -0.4405 H 1 UNL1 0.1539 48 H 0.0380 0.8711 -3.4072 H 1 UNL1 0.1542 49 H -1.4472 -0.0858 -3.5569 H 1 UNL1 0.1511 50 H -2.6626 1.3199 -1.9867 H 1 UNL1 0.1636 51 H 0.6970 3.5972 -1.5793 H 1 UNL1 0.1755 52 H 0.6610 2.7510 -3.1210 H 1 UNL1 0.1585 53 H 0.0024 4.3909 -3.0069 H 1 UNL1 0.1422 54 H -2.3514 4.7421 -2.1253 H 1 UNL1 0.1504 55 H -3.1334 3.4650 -1.1848 H 1 UNL1 0.1527 56 H -1.7031 4.2828 -0.5418 H 1 UNL1 0.1586 57 H 2.8876 -0.6977 -1.6545 H 1 UNL1 0.1588 58 H 4.1067 -3.3712 0.8715 H 1 UNL1 0.1527 59 H 5.6483 -2.5313 1.0539 H 1 UNL1 0.1514 60 H 4.1922 -1.8513 1.7871 H 1 UNL1 0.1907 61 H 6.1109 -0.4907 -0.4915 H 1 UNL1 0.1644 62 H 6.0833 -1.9856 -1.4431 H 1 UNL1 0.1550 63 H 5.2065 -0.5573 -2.0069 H 1 UNL1 0.1541 64 H 3.2910 2.4712 0.3777 H 1 UNL1 0.1581 65 H 2.6798 4.8809 0.3172 H 1 UNL1 0.1495 66 H 0.5293 5.6402 1.2949 H 1 UNL1 0.1439 67 H -0.9875 4.0054 2.3869 H 1 UNL1 0.1505 68 H -0.3718 1.6058 2.4816 H 1 UNL1 0.1713 69 H -3.0965 -2.7321 0.5689 H 1 UNL1 0.1511 70 H -2.1676 -2.6222 2.0773 H 1 UNL1 0.1564 71 H -2.6107 -0.1540 2.2164 H 1 UNL1 0.1633 72 H -5.4298 -2.3639 0.7609 H 1 UNL1 0.1485 73 H -6.2740 -0.9419 0.1429 H 1 UNL1 0.1462 74 H -4.8083 -1.5082 -0.6634 H 1 UNL1 0.1793 75 H -5.3232 1.4014 0.7824 H 1 UNL1 0.1572 76 H -5.9879 0.5804 2.2053 H 1 UNL1 0.1496 77 H -4.4064 1.3660 2.2934 H 1 UNL1 0.1534 @BOND 1 49 11 1 2 48 11 1 3 52 15 1 4 53 15 1 5 39 33 1 6 11 30 1 7 11 2 1 8 40 33 1 9 15 26 1 10 15 51 1 11 30 26 2 12 30 50 1 13 33 2 1 14 33 4 1 15 54 16 1 16 26 16 1 17 63 18 1 18 45 14 1 19 2 36 1 20 2 34 1 21 57 31 1 22 46 14 1 23 16 55 1 24 16 56 1 25 62 18 1 26 23 36 2 27 38 4 1 28 25 34 2 29 18 61 1 30 18 27 1 31 14 47 1 32 14 37 1 33 4 37 1 34 4 5 1 35 36 3 1 36 34 1 1 37 31 27 2 38 31 5 1 39 74 19 1 40 27 17 1 41 37 3 1 42 37 13 1 43 5 1 1 44 5 41 1 45 73 19 1 46 65 7 1 47 19 72 1 48 19 29 1 49 3 12 1 50 3 35 1 51 64 6 1 52 1 35 1 53 1 28 1 54 69 12 1 55 43 13 1 56 75 20 1 57 7 6 ar 58 7 8 ar 59 6 21 ar 60 58 17 1 61 17 59 1 62 17 60 1 63 13 42 1 64 13 44 1 65 12 32 1 66 12 70 1 67 35 22 2 68 29 32 2 69 29 20 1 70 66 8 1 71 8 9 ar 72 28 21 1 73 28 24 2 74 21 10 ar 75 32 71 1 76 20 76 1 77 20 77 1 78 9 10 ar 79 9 67 1 80 10 68 1