@MOLECULE pemetrexed 52 54 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -1.1121 0.1265 -1.5498 O.2 1 UNL1 -0.4386 2 O 1.7123 2.8988 1.9970 O.2 1 UNL1 -0.5224 3 OXT 5.2203 2.2236 -0.1351 O.3 1 UNL1 -0.5666 4 O 3.7721 1.6985 -1.7453 O.2 1 UNL1 -0.4948 5 OE1 3.5839 -3.3189 -1.4781 O.3 1 UNL1 -0.5587 6 OE2 4.3289 -3.1326 0.6086 O.2 1 UNL1 -0.5315 7 N -4.5142 -2.1425 0.6925 N.ar 1 UNL1 -0.3427 8 N 1.8685 1.3004 0.3945 N.am 1 UNL1 -0.6068 9 N -2.1790 -2.9335 0.9694 N.ar 1 UNL1 -0.5393 10 N -0.5322 -1.6049 -0.2126 N.ar 1 UNL1 -0.6447 11 N 0.0989 -3.5813 0.8853 N.pl3 1 UNL1 -0.6070 12 C -4.3268 0.8378 -1.5219 C.3 1 UNL1 -0.2614 13 C -4.1239 -0.3668 -0.6881 C.ar 1 UNL1 0.0479 14 C -4.2827 2.1186 -0.6586 C.3 1 UNL1 -0.2757 15 C -2.8776 -1.0077 -0.4147 C.ar 1 UNL1 -0.3168 16 C -2.8964 2.2988 -0.1197 C.ar 1 UNL1 0.0511 17 C -3.1591 -2.0954 0.4394 C.ar 1 UNL1 0.2597 18 C -5.1098 -1.0734 -0.0073 C.ar 1 UNL1 -0.1446 19 CA 3.2895 1.0978 0.6052 C.3 1 UNL1 0.0374 20 CB 3.6591 -0.3913 0.7386 C.3 1 UNL1 -0.2819 21 C -2.5858 1.9098 1.1850 C.ar 1 UNL1 -0.1940 22 C -1.8953 2.7888 -0.9630 C.ar 1 UNL1 -0.1611 23 C -0.2613 2.3363 0.7436 C.ar 1 UNL1 -0.1450 24 C -1.5024 -0.7380 -0.8057 C.ar 1 UNL1 0.6332 25 CG 3.2908 -1.2200 -0.4922 C.3 1 UNL1 -0.3611 26 C -1.2634 1.9350 1.6229 C.ar 1 UNL1 -0.0989 27 C -0.5720 2.7914 -0.5392 C.ar 1 UNL1 -0.0796 28 C 1.1665 2.2396 1.1390 C.2 0 ACE0 0.5977 29 C -0.8621 -2.6383 0.5156 C.ar 1 UNL1 0.5873 30 C 4.0550 1.6882 -0.5794 C.2 1 UNL1 0.6062 31 CD 3.8090 -2.6098 -0.3436 C.2 1 UNL1 0.6461 32 H -3.5353 0.8937 -2.3068 H 1 UNL1 0.1809 33 H -5.2913 0.7854 -2.0654 H 1 UNL1 0.1486 34 H -4.5840 2.9915 -1.2715 H 1 UNL1 0.1499 35 H -5.0304 2.0522 0.1546 H 1 UNL1 0.1467 36 H -6.1663 -0.9095 0.0359 H 1 UNL1 0.1755 37 HA 3.6119 1.6453 1.5480 H 1 UNL1 0.2080 38 HB1 3.1577 -0.8077 1.6381 H 1 UNL1 0.1683 39 HB2 4.7474 -0.4788 0.9521 H 1 UNL1 0.1698 40 H -4.9925 -2.7895 1.2733 H 1 UNL1 0.3159 41 H -3.3705 1.5592 1.8496 H 1 UNL1 0.1517 42 H -2.1442 3.1263 -1.9669 H 1 UNL1 0.1564 43 H 1.3776 0.6866 -0.2539 H 1 UNL1 0.3471 44 H -2.4186 -3.8478 1.3208 H 1 UNL1 0.3225 45 HG1 2.1836 -1.2494 -0.6564 H 1 UNL1 0.2133 46 HG2 3.6833 -0.7589 -1.4316 H 1 UNL1 0.2053 47 H -1.0137 1.6288 2.6379 H 1 UNL1 0.1563 48 H 0.2195 3.1175 -1.2150 H 1 UNL1 0.1631 49 H 0.0409 -3.9942 1.7976 H 1 UNL1 0.2975 50 H 1.0457 -3.3678 0.5946 H 1 UNL1 0.3205 51 HXT 5.7691 2.6415 -0.8418 H 1 UNL1 0.3554 52 HE1 3.9195 -4.2466 -1.4511 H 1 UNL1 0.3536 @BOND 1 32 12 1 2 33 12 1 3 42 22 1 4 4 30 2 5 1 24 2 6 12 13 1 7 12 14 1 8 5 52 1 9 5 31 1 10 46 25 1 11 34 14 1 12 48 27 1 13 22 27 ar 14 22 16 ar 15 51 3 1 16 24 15 ar 17 24 10 ar 18 13 15 ar 19 13 18 ar 20 14 16 1 21 14 35 1 22 45 25 1 23 30 3 1 24 30 19 1 25 27 23 ar 26 25 31 1 27 25 20 1 28 15 17 ar 29 31 6 2 30 43 8 1 31 10 29 ar 32 16 21 ar 33 18 36 1 34 18 7 ar 35 8 19 1 36 8 28 am 37 17 7 ar 38 17 9 ar 39 29 11 1 40 29 9 ar 41 50 11 1 42 19 20 1 43 19 37 1 44 7 40 1 45 20 39 1 46 20 38 1 47 23 28 1 48 23 26 ar 49 11 49 1 50 9 44 1 51 28 2 2 52 21 26 ar 53 21 41 1 54 26 47 1