@MOLECULE oxamarin 62 63 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 0.3172 1.0442 -1.2951 O.3 1 UNL1 -0.3501 2 O 0.1412 -1.6003 -0.9459 O.3 1 UNL1 -0.2689 3 O -4.3957 -1.1824 0.3683 O.2 1 UNL1 -0.3721 4 O -6.4812 -1.1044 0.9834 O.2 1 UNL1 -0.4308 5 N 3.0666 2.6363 0.1464 N.3 1 UNL1 -0.4400 6 N 2.6028 -2.7213 0.1164 N.3 1 UNL1 -0.4309 7 C 2.4819 1.8452 -0.9625 C.3 1 UNL1 -0.1336 8 C 1.6562 -3.3653 -0.8205 C.3 1 UNL1 -0.1354 9 C 1.4019 0.9309 -0.3537 C.3 1 UNL1 -0.0543 10 C 0.2135 -2.9540 -0.4763 C.3 1 UNL1 -0.0657 11 C 4.3903 2.1091 0.5589 C.3 1 UNL1 -0.0860 12 C 3.1266 4.0821 -0.1827 C.3 1 UNL1 -0.0910 13 C 2.5877 -3.3692 1.4545 C.3 1 UNL1 -0.0987 14 C 3.9835 -2.6870 -0.4315 C.3 1 UNL1 -0.0923 15 C -0.8447 0.4977 -0.8318 C.ar 1 UNL1 0.0713 16 C -0.9760 -0.9137 -0.6520 C.ar 1 UNL1 0.2585 17 C -3.1645 0.8070 -0.2244 C.ar 1 UNL1 -0.2687 18 C -1.9186 1.3347 -0.6237 C.ar 1 UNL1 -0.0858 19 C -3.2604 -0.5793 -0.0299 C.ar 1 UNL1 0.3405 20 C -2.1797 -1.4550 -0.2342 C.ar 1 UNL1 -0.3909 21 C -4.3428 1.6046 0.0057 C.ar 1 UNL1 0.2297 22 C 4.2047 0.7898 1.3181 C.3 1 UNL1 -0.4564 23 C 3.2139 4.9015 1.1125 C.3 1 UNL1 -0.4485 24 C 2.8402 -2.2919 2.5176 C.3 1 UNL1 -0.4416 25 C 4.0655 -1.7515 -1.6438 C.3 1 UNL1 -0.4532 26 C -5.4851 0.9972 0.4114 C.ar 1 UNL1 -0.4318 27 C -4.2839 3.0761 -0.2054 C.3 1 UNL1 -0.4707 28 C -5.5596 -0.4270 0.6199 C.ar 1 UNL1 0.6110 29 H 2.0028 2.4975 -1.7285 H 1 UNL1 0.1511 30 H 3.2366 1.2456 -1.5101 H 1 UNL1 0.1262 31 H 1.8796 -3.0124 -1.8564 H 1 UNL1 0.1653 32 H 1.7342 -4.4725 -0.8360 H 1 UNL1 0.1206 33 H 1.0759 1.2848 0.6393 H 1 UNL1 0.1474 34 H 1.7148 -0.1274 -0.2915 H 1 UNL1 0.1557 35 H -0.5224 -3.5659 -1.0250 H 1 UNL1 0.1321 36 H 0.0080 -2.9765 0.6082 H 1 UNL1 0.1442 37 H 4.8699 2.8509 1.2354 H 1 UNL1 0.1337 38 H 5.0817 1.9666 -0.2986 H 1 UNL1 0.1068 39 H 2.1893 4.3604 -0.7164 H 1 UNL1 0.1369 40 H 3.9702 4.3356 -0.8579 H 1 UNL1 0.1082 41 H 3.3357 -4.1844 1.5441 H 1 UNL1 0.1107 42 H 1.5984 -3.8390 1.6416 H 1 UNL1 0.1302 43 H 4.3614 -3.6961 -0.7001 H 1 UNL1 0.1085 44 H 4.6504 -2.2988 0.3726 H 1 UNL1 0.1394 45 H -1.7938 2.4086 -0.7665 H 1 UNL1 0.1712 46 H -2.3266 -2.5181 -0.0742 H 1 UNL1 0.1916 47 H 5.1460 0.4546 1.7607 H 1 UNL1 0.1367 48 H 3.8322 -0.0102 0.6643 H 1 UNL1 0.1604 49 H 3.4682 0.9078 2.1236 H 1 UNL1 0.1589 50 H 3.0014 5.9578 0.9235 H 1 UNL1 0.1401 51 H 4.2019 4.8345 1.5774 H 1 UNL1 0.1408 52 H 2.4844 4.5340 1.8477 H 1 UNL1 0.1630 53 H 3.8601 -1.8975 2.4626 H 1 UNL1 0.1442 54 H 2.1610 -1.4396 2.3717 H 1 UNL1 0.1652 55 H 2.6819 -2.6862 3.5256 H 1 UNL1 0.1396 56 H 3.7704 -2.2492 -2.5729 H 1 UNL1 0.1440 57 H 3.3986 -0.8860 -1.5144 H 1 UNL1 0.1684 58 H 5.0832 -1.3717 -1.7781 H 1 UNL1 0.1444 59 H -6.4067 1.5429 0.6031 H 1 UNL1 0.1918 60 H -4.0039 3.3203 -1.2430 H 1 UNL1 0.1731 61 H -3.5365 3.5459 0.4540 H 1 UNL1 0.1721 62 H -5.2432 3.5755 -0.0078 H 1 UNL1 0.1640 @BOND 1 56 25 1 2 31 8 1 3 58 25 1 4 29 7 1 5 25 57 1 6 25 14 1 7 30 7 1 8 1 15 1 9 1 9 1 10 60 27 1 11 35 10 1 12 7 9 1 13 7 5 1 14 2 16 1 15 2 10 1 16 40 12 1 17 32 8 1 18 15 16 ar 19 15 18 ar 20 8 10 1 21 8 6 1 22 45 18 1 23 39 12 1 24 43 14 1 25 16 20 ar 26 18 17 ar 27 10 36 1 28 14 6 1 29 14 44 1 30 9 34 1 31 9 33 1 32 38 11 1 33 20 46 1 34 20 19 ar 35 17 19 ar 36 17 21 ar 37 27 62 1 38 27 21 1 39 27 61 1 40 12 5 1 41 12 23 1 42 19 3 ar 43 21 26 ar 44 6 13 1 45 5 11 1 46 3 28 ar 47 26 59 1 48 26 28 ar 49 11 37 1 50 11 22 1 51 28 4 2 52 48 22 1 53 50 23 1 54 23 51 1 55 23 52 1 56 22 47 1 57 22 49 1 58 13 41 1 59 13 42 1 60 13 24 1 61 54 24 1 62 53 24 1 63 24 55 1