@MOLECULE 8-geranyloxy psoralen 47 49 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 0.2501 1.1963 0.2970 O.3 1 UNL1 -0.2907 2 O 2.6640 2.7459 0.4364 O.2 1 UNL1 -0.1562 3 O 0.5456 -1.4946 -0.2528 O.2 1 UNL1 -0.3340 4 O -0.4559 -3.3954 -0.5853 O.2 1 UNL1 -0.4239 5 C -4.3572 2.0578 -0.3740 C.3 1 UNL1 -0.2816 6 C 1.4612 0.6223 0.0973 C.ar 1 UNL1 0.0689 7 C 2.6116 1.3849 0.2376 C.ar 1 UNL1 0.1230 8 C 3.9264 0.8324 0.2032 C.ar 1 UNL1 -0.0961 9 C -3.0665 1.6509 -1.0213 C.2 1 UNL1 0.0378 10 C 1.6685 -0.7584 -0.1011 C.ar 1 UNL1 0.2121 11 C -5.0920 0.8173 0.1811 C.3 1 UNL1 -0.2467 12 C 2.9596 -1.3269 -0.1451 C.ar 1 UNL1 -0.1840 13 C 4.0997 -0.5245 0.0114 C.ar 1 UNL1 -0.0791 14 C -0.6300 1.1322 -0.8480 C.3 1 UNL1 -0.0417 15 C -1.9370 1.5921 -0.3055 C.2 1 UNL1 -0.2320 16 C 4.8148 1.9620 0.3975 C.ar 1 UNL1 -0.2456 17 C -4.3466 0.2433 1.3422 C.2 1 UNL1 -0.2585 18 C -3.1368 1.3118 -2.4728 C.3 1 UNL1 -0.4579 19 C 3.0509 -2.7528 -0.3428 C.ar 1 UNL1 0.0120 20 C 4.0202 3.0576 0.5283 C.ar 1 UNL1 0.0248 21 C -3.5697 -0.8476 1.2858 C.2 1 UNL1 0.0860 22 C 1.9350 -3.4922 -0.4883 C.ar 1 UNL1 -0.3443 23 C 0.6200 -2.8787 -0.4559 C.ar 1 UNL1 0.5962 24 C -2.8179 -1.3231 2.4872 C.3 1 UNL1 -0.4604 25 C -3.3718 -1.6661 0.0545 C.3 1 UNL1 -0.4694 26 H -5.0100 2.5881 -1.0929 H 1 UNL1 0.1380 27 H -4.1770 2.7777 0.4493 H 1 UNL1 0.1480 28 H -5.2286 0.0719 -0.6257 H 1 UNL1 0.1420 29 H -6.1159 1.1054 0.4929 H 1 UNL1 0.1335 30 H 5.0949 -0.9632 -0.0171 H 1 UNL1 0.1635 31 H -0.2210 1.8031 -1.6247 H 1 UNL1 0.1333 32 H -0.6827 0.0947 -1.2308 H 1 UNL1 0.1494 33 H -1.9175 1.8471 0.7573 H 1 UNL1 0.1777 34 H 5.8822 1.8998 0.4268 H 1 UNL1 0.1759 35 H -4.4598 0.8044 2.2658 H 1 UNL1 0.1428 36 H -4.1352 0.9601 -2.7666 H 1 UNL1 0.1543 37 H -2.4281 0.5207 -2.7543 H 1 UNL1 0.1528 38 H -2.9068 2.1924 -3.0901 H 1 UNL1 0.1563 39 H 4.0473 -3.2008 -0.3679 H 1 UNL1 0.1586 40 H 4.1796 4.1018 0.6846 H 1 UNL1 0.1754 41 H 1.9468 -4.5708 -0.6375 H 1 UNL1 0.1890 42 H -3.1135 -0.8085 3.4089 H 1 UNL1 0.1472 43 H -1.7378 -1.1522 2.3509 H 1 UNL1 0.1654 44 H -2.9576 -2.4002 2.6492 H 1 UNL1 0.1542 45 H -4.2304 -2.3252 -0.1269 H 1 UNL1 0.1524 46 H -2.4771 -2.3063 0.1119 H 1 UNL1 0.1732 47 H -3.2394 -1.0352 -0.8364 H 1 UNL1 0.1585 @BOND 1 38 18 1 2 36 18 1 3 37 18 1 4 18 9 1 5 31 14 1 6 32 14 1 7 26 5 1 8 9 5 1 9 9 15 2 10 14 15 1 11 14 1 1 12 47 25 1 13 41 22 1 14 28 11 1 15 4 23 2 16 22 23 ar 17 22 19 ar 18 23 3 ar 19 5 11 1 20 5 27 1 21 39 19 1 22 19 12 ar 23 15 33 1 24 3 10 ar 25 12 10 ar 26 12 13 ar 27 45 25 1 28 10 6 ar 29 30 13 1 30 13 8 ar 31 25 46 1 32 25 21 1 33 6 7 ar 34 6 1 1 35 11 29 1 36 11 17 1 37 8 7 ar 38 8 16 ar 39 7 2 ar 40 16 34 1 41 16 20 ar 42 2 20 ar 43 20 40 1 44 21 17 2 45 21 24 1 46 17 35 1 47 43 24 1 48 24 44 1 49 24 42 1