@MOLECULE treprostinil 62 64 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6889 -0.1273 2.4696 O.3 1 UNL1111111111 -0.5849 2 O 3.1884 -1.3171 -0.6008 O.3 1 UNL1111111111 -0.3130 3 O -4.8850 1.5641 -0.6141 O.3 1 UNL1111111111 -0.5853 4 O 4.2361 1.2861 1.6014 O.3 1 UNL1111111111 -0.5652 5 O 2.2260 0.3362 1.4415 O.2 1 UNL1111111111 -0.5026 6 C -1.5218 -2.6279 -0.0233 C.3 1 UNL1111111111 -0.1107 7 C -0.2183 -3.1727 0.6235 C.3 1 UNL1111111111 -0.0965 8 C -1.8488 -1.3012 0.6938 C.3 1 UNL1111111111 -0.1822 9 C -1.1720 -1.3893 2.0787 C.3 1 UNL1111111111 0.1738 10 C -0.0318 -2.4141 1.9517 C.3 1 UNL1111111111 -0.3580 11 C -1.3831 -2.4009 -1.5403 C.3 1 UNL1111111111 -0.2970 12 C 1.0243 -3.0291 -0.2818 C.3 1 UNL1111111111 -0.2783 13 C -3.3554 -1.0448 0.7886 C.3 1 UNL1111111111 -0.2732 14 C -0.2196 -1.4967 -1.7925 C.ar 1 UNL1111111111 0.0500 15 C 0.9684 -1.7957 -1.1167 C.ar 1 UNL1111111111 -0.0699 16 C -3.6431 0.4450 1.0101 C.3 1 UNL1111111111 -0.3054 17 C 2.0469 -0.9178 -1.2580 C.ar 1 UNL1111111111 0.2031 18 C -3.5329 1.2455 -0.2951 C.3 1 UNL1111111111 0.1695 19 C -0.3114 -0.3661 -2.6037 C.ar 1 UNL1111111111 -0.2264 20 C -2.7220 2.5440 -0.1542 C.3 1 UNL1111111111 -0.3351 21 C 1.9753 0.2174 -2.0634 C.ar 1 UNL1111111111 -0.2775 22 C 0.7857 0.4818 -2.7394 C.ar 1 UNL1111111111 -0.0911 23 C -1.2264 2.2321 -0.0647 C.3 1 UNL1111111111 -0.2808 24 C -0.3864 3.5136 -0.0444 C.3 1 UNL1111111111 -0.2603 25 C 4.0237 -0.2978 -0.1030 C.3 1 UNL1111111111 -0.1146 26 C 1.1050 3.1612 0.0392 C.3 1 UNL1111111111 -0.2551 27 C 3.3504 0.4292 1.0343 C.2 1 UNL1111111111 0.6216 28 C 1.9720 4.4191 0.0337 C.3 1 UNL1111111111 -0.4431 29 H -2.3395 -3.3622 0.1552 H 1 UNL1111111111 0.1349 30 H -0.3530 -4.2575 0.8374 H 1 UNL1111111111 0.1274 31 H -1.3702 -0.4562 0.1394 H 1 UNL1111111111 0.1645 32 H -1.8847 -1.6315 2.8939 H 1 UNL1111111111 0.1363 33 H 0.9434 -1.8887 1.9800 H 1 UNL1111111111 0.1657 34 H -0.0175 -3.1035 2.8086 H 1 UNL1111111111 0.1416 35 H -1.2327 -3.3700 -2.0586 H 1 UNL1111111111 0.1541 36 H -2.3254 -1.9844 -1.9462 H 1 UNL1111111111 0.1529 37 H 1.9445 -3.0614 0.3372 H 1 UNL1111111111 0.1594 38 H 1.0982 -3.9134 -0.9513 H 1 UNL1111111111 0.1478 39 H -3.8662 -1.3918 -0.1301 H 1 UNL1111111111 0.1402 40 H -3.7979 -1.6392 1.6096 H 1 UNL1111111111 0.1355 41 H -4.6655 0.5791 1.4218 H 1 UNL1111111111 0.1618 42 H -2.9561 0.8485 1.7824 H 1 UNL1111111111 0.1708 43 H 0.1626 0.0866 2.0326 H 1 UNL1111111111 0.3377 44 H -3.1409 0.6268 -1.1333 H 1 UNL1111111111 0.1121 45 H -1.2391 -0.1432 -3.1247 H 1 UNL1111111111 0.1593 46 H -2.9223 3.2078 -1.0146 H 1 UNL1111111111 0.1344 47 H -3.0558 3.1034 0.7397 H 1 UNL1111111111 0.1534 48 H 2.8234 0.8833 -2.1773 H 1 UNL1111111111 0.1594 49 H 0.7130 1.3638 -3.3751 H 1 UNL1111111111 0.1523 50 H -1.0223 1.6367 0.8510 H 1 UNL1111111111 0.1605 51 H -0.9146 1.5934 -0.9146 H 1 UNL1111111111 0.1399 52 H -4.9368 2.1753 -1.3669 H 1 UNL1111111111 0.3078 53 H -0.5843 4.1170 -0.9483 H 1 UNL1111111111 0.1304 54 H -0.6759 4.1449 0.8157 H 1 UNL1111111111 0.1363 55 H 4.9107 -0.8696 0.2531 H 1 UNL1111111111 0.1874 56 H 4.3527 0.4029 -0.8952 H 1 UNL1111111111 0.1684 57 H 1.2963 2.5688 0.9553 H 1 UNL1111111111 0.1415 58 H 1.3825 2.5039 -0.8073 H 1 UNL1111111111 0.1345 59 H 1.7416 5.0664 0.8872 H 1 UNL1111111111 0.1417 60 H 3.0370 4.1710 0.0844 H 1 UNL1111111111 0.1348 61 H 1.8148 5.0088 -0.8760 H 1 UNL1111111111 0.1394 62 H 3.8616 1.8151 2.3505 H 1 UNL1111111111 0.3644 @BOND 1 1 9 1 2 1 43 1 3 2 17 1 4 2 25 1 5 3 18 1 6 3 52 1 7 4 27 1 8 4 62 1 9 5 27 2 10 6 7 1 11 6 8 1 12 6 11 1 13 6 29 1 14 7 10 1 15 7 12 1 16 7 30 1 17 8 9 1 18 8 13 1 19 8 31 1 20 9 10 1 21 9 32 1 22 10 33 1 23 10 34 1 24 11 14 1 25 11 35 1 26 11 36 1 27 12 15 1 28 12 37 1 29 12 38 1 30 13 16 1 31 13 39 1 32 13 40 1 33 14 15 ar 34 14 19 ar 35 15 17 ar 36 16 18 1 37 16 41 1 38 16 42 1 39 17 21 ar 40 18 20 1 41 18 44 1 42 19 22 ar 43 19 45 1 44 20 23 1 45 20 46 1 46 20 47 1 47 21 22 ar 48 21 48 1 49 22 49 1 50 23 24 1 51 23 50 1 52 23 51 1 53 24 26 1 54 24 53 1 55 24 54 1 56 25 27 1 57 25 55 1 58 25 56 1 59 26 28 1 60 26 57 1 61 26 58 1 62 28 59 1 63 28 60 1 64 28 61 1