@MOLECULE hapalosin 72 73 0 0 0 SMALL USER_CHARGES @ATOM 1 O -1.2301 0.0316 1.0590 O.3 1 UNL111111 -0.4473 2 O 0.3219 -1.8988 -0.1626 O.3 1 UNL111111 -0.4125 3 O 1.1789 3.7744 -0.3155 O.3 1 UNL111111 -0.5581 4 O 2.0109 0.1202 -2.0022 O.2 1 UNL111111 -0.5479 5 O 1.0242 -3.1133 1.5976 O.2 1 UNL111111 -0.5114 6 O -1.5550 0.8487 -1.0124 O.2 1 UNL111111 -0.5250 7 N 2.1493 0.3094 0.2385 N.am 1 UNL111111 -0.4842 8 C 2.3181 1.7700 0.1801 C.3 1 UNL111111 0.0969 9 C -1.9725 -1.1527 0.7509 C.3 1 UNL111111 0.1424 10 C 0.9796 2.3758 -0.3546 C.3 1 UNL111111 0.1398 11 C -1.2571 -2.2783 1.5297 C.3 1 UNL111111 -0.2008 12 C -3.4111 -0.9314 1.2382 C.3 1 UNL111111 -0.3175 13 C 1.6074 -1.9097 -0.7897 C.3 1 UNL111111 0.0341 14 C 3.5118 2.2066 -0.6989 C.3 1 UNL111111 -0.3144 15 C -4.2785 -0.3191 0.1331 C.3 1 UNL111111 -0.2646 16 C -0.2136 2.0796 0.5877 C.3 1 UNL111111 -0.4054 17 C 1.4086 -2.5512 -2.1757 C.3 1 UNL111111 -0.0690 18 C 1.9648 -0.4172 -0.9120 C.2 1 UNL111111 0.5518 19 C -5.6729 0.0314 0.6712 C.3 1 UNL111111 -0.2791 20 C 0.1597 -2.4901 1.0369 C.2 1 UNL111111 0.6020 21 C -1.0466 0.9497 0.0734 C.2 1 UNL111111 0.6300 22 C -1.1933 -1.9890 3.0284 C.3 1 UNL111111 -0.4303 23 C -6.5361 0.6484 -0.4388 C.3 1 UNL111111 -0.2769 24 C 2.2825 -0.2990 1.5612 C.3 1 UNL111111 -0.2353 25 C 4.7969 1.6330 -0.1829 C.ar 1 UNL111111 -0.0062 26 C 1.4559 -4.0756 -2.0441 C.3 1 UNL111111 -0.4582 27 C 0.0879 -2.1049 -2.8070 C.3 1 UNL111111 -0.4442 28 C -7.9200 1.0081 0.1118 C.3 1 UNL111111 -0.2313 29 C -8.8120 1.6341 -0.9973 C.3 1 UNL111111 -0.6245 30 C 5.4376 2.2730 0.9146 C.ar 1 UNL111111 -0.2080 31 C 5.3136 0.4665 -0.8094 C.ar 1 UNL111111 -0.1835 32 C 6.5975 1.6856 1.3785 C.ar 1 UNL111111 -0.1938 33 C 6.4760 -0.0457 -0.2721 C.ar 1 UNL111111 -0.1932 34 C -10.0939 1.9802 -0.5011 C.3 1 UNL111111 0.5127 35 C 6.9606 0.6168 0.7333 C.ar 1 UNL111111 -0.0029 36 H 2.4951 2.1620 1.2186 H 1 UNL111111 0.1549 37 H -1.9337 -1.3465 -0.3491 H 1 UNL111111 0.1660 38 H 0.7738 2.0419 -1.3959 H 1 UNL111111 0.1602 39 H -1.8135 -3.2360 1.3529 H 1 UNL111111 0.1692 40 H -3.3942 -0.2655 2.1250 H 1 UNL111111 0.1585 41 H -3.8546 -1.8830 1.5830 H 1 UNL111111 0.1442 42 H 2.3593 -2.4677 -0.1860 H 1 UNL111111 0.1729 43 H 3.3402 1.9122 -1.7526 H 1 UNL111111 0.1807 44 H 3.5529 3.3164 -0.7121 H 1 UNL111111 0.1634 45 H -3.7857 0.5867 -0.2783 H 1 UNL111111 0.1660 46 H -4.3615 -1.0191 -0.7201 H 1 UNL111111 0.1447 47 H -0.8483 2.9901 0.6679 H 1 UNL111111 0.1829 48 H 0.1445 1.8861 1.6204 H 1 UNL111111 0.1880 49 H 2.2518 -2.2070 -2.8326 H 1 UNL111111 0.1690 50 H -6.1581 -0.8711 1.0786 H 1 UNL111111 0.1374 51 H -5.5787 0.7391 1.5179 H 1 UNL111111 0.1403 52 H -0.5565 -2.7199 3.5501 H 1 UNL111111 0.1699 53 H -2.1840 -2.0267 3.4913 H 1 UNL111111 0.1414 54 H -0.7747 -0.9922 3.2276 H 1 UNL111111 0.1662 55 H -6.0325 1.5462 -0.8480 H 1 UNL111111 0.1505 56 H -6.6216 -0.0609 -1.2836 H 1 UNL111111 0.1465 57 H 2.9851 0.2782 2.1918 H 1 UNL111111 0.1641 58 H 2.6963 -1.3229 1.5070 H 1 UNL111111 0.1668 59 H 1.3016 -0.3438 2.0684 H 1 UNL111111 0.1381 60 H 0.6967 -4.4427 -1.3452 H 1 UNL111111 0.1422 61 H 1.2727 -4.5591 -3.0096 H 1 UNL111111 0.1429 62 H 2.4324 -4.4215 -1.6853 H 1 UNL111111 0.1499 63 H -0.7787 -2.4763 -2.2529 H 1 UNL111111 0.1355 64 H 0.0144 -1.0077 -2.8250 H 1 UNL111111 0.1731 65 H 0.0028 -2.4537 -3.8402 H 1 UNL111111 0.1367 66 H -8.4093 0.1026 0.5219 H 1 UNL111111 0.1480 67 H -7.8164 1.7176 0.9550 H 1 UNL111111 0.1507 68 H 0.7066 4.2115 -1.0493 H 1 UNL111111 0.3191 69 H -8.2675 2.5096 -1.4446 H 1 UNL111111 0.2383 70 H -8.8705 0.9226 -1.8648 H 1 UNL111111 0.2321 71 H 5.0391 3.1748 1.3494 H 1 UNL111111 0.1465 72 H 4.8161 0.0172 -1.6594 H 1 UNL111111 0.1588 @BOND 1 65 27 1 2 61 26 1 3 49 17 1 4 64 27 1 5 27 63 1 6 27 17 1 7 17 26 1 8 17 13 1 9 26 62 1 10 26 60 1 11 4 18 2 12 70 29 1 13 43 14 1 14 72 31 1 15 69 29 1 16 38 10 1 17 56 23 1 18 68 3 1 19 6 21 2 20 29 34 1 21 29 28 1 22 18 13 1 23 18 7 am 24 55 23 1 25 31 33 ar 26 31 25 ar 27 13 42 1 28 13 2 1 29 46 15 1 30 44 14 1 31 14 25 1 32 14 8 1 33 23 28 1 34 23 19 1 35 10 3 1 36 10 8 1 37 10 16 1 38 37 9 1 39 45 15 1 40 33 35 ar 41 25 30 ar 42 2 20 1 43 21 16 1 44 21 1 1 45 28 66 1 46 28 67 1 47 15 19 1 48 15 12 1 49 8 7 1 50 8 36 1 51 7 24 1 52 16 47 1 53 16 48 1 54 19 50 1 55 19 51 1 56 35 32 ar 57 9 1 1 58 9 12 1 59 9 11 1 60 30 71 1 61 30 32 ar 62 20 11 1 63 20 5 2 64 12 41 1 65 12 40 1 66 39 11 1 67 58 24 1 68 11 22 1 69 24 59 1 70 24 57 1 71 22 54 1 72 22 53 1 73 22 52 1