@MOLECULE zivalgarin 75 79 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.2315 1.3939 -0.7674 C.3 1 UNL1 0.1386 2 C -0.9176 0.1586 -1.4033 C.3 1 UNL1 0.0800 3 C -2.8613 0.5654 0.1600 C.3 1 UNL1 0.0100 4 C -2.4534 0.2340 -1.2829 C.3 1 UNL1 0.0612 5 C -2.1438 1.8636 0.5864 C.3 1 UNL1 0.0283 6 C -5.1219 -0.1234 0.5564 C.3 1 UNL1 0.2825 7 C -6.4216 0.6099 0.9591 C.3 1 UNL1 0.0334 8 C -7.5889 -0.3852 1.0640 C.3 1 UNL1 0.0686 9 C -6.2991 -1.9226 -0.4823 C.3 1 UNL1 0.0574 10 C -7.6721 -1.2879 -0.1821 C.3 1 UNL1 0.0718 11 C 3.5809 1.6747 -0.9908 C.ar 1 UNL1 -0.4769 12 C 7.8006 -0.2643 -0.6551 C.ar 1 UNL1 -0.0262 13 C 7.9348 -1.5046 1.4293 C.ar 1 UNL1 -0.0208 14 C 9.1596 -0.4378 -0.8606 C.ar 1 UNL1 -0.2664 15 C 9.2980 -1.6968 1.2397 C.ar 1 UNL1 -0.3266 16 C -2.4088 2.1936 2.0627 C.3 1 UNL1 -0.0100 17 C -6.3030 -2.6335 -1.8420 C.3 1 UNL1 -0.0210 18 C 2.6236 3.7503 -2.6087 C.3 1 UNL1 -0.2038 19 H 1.1444 -1.3173 1.5543 H 1 UNL1 0.3846 20 H -1.0429 -0.4975 -3.2529 H 1 UNL1 0.3320 21 H -3.8399 -1.1539 -1.4068 H 1 UNL1 0.3464 22 H -5.5780 1.8042 2.2961 H 1 UNL1 0.3348 23 H -8.8168 0.9822 1.7899 H 1 UNL1 0.3384 24 H -1.0728 3.6272 2.2288 H 1 UNL1 0.3260 25 H -9.4033 -2.0501 0.3660 H 1 UNL1 0.3375 26 H -4.3603 -2.9992 -1.9363 H 1 UNL1 0.3223 27 H 11.6802 -1.8529 0.4926 H 1 UNL1 0.3325 28 C 1.2201 1.1423 -0.5240 C.ar 1 UNL1 -0.3136 29 C 1.6408 0.1151 0.3328 C.ar 1 UNL1 0.4695 30 C 2.2099 1.9254 -1.1488 C.ar 1 UNL1 0.3927 31 C 7.1782 -0.8049 0.4820 C.ar 1 UNL1 -0.1665 32 C 9.8888 -1.1654 0.0900 C.ar 1 UNL1 0.3285 33 O 2.7047 -1.9277 2.0441 O.2 1 UNL1 -0.5413 34 O 0.7078 -0.6084 0.9477 O.3 1 UNL1 -0.4427 35 O -0.5715 0.2201 -2.7727 O.3 1 UNL1 -0.5512 36 O -2.8847 -1.0639 -1.6371 O.3 1 UNL1 -0.5958 37 O -6.2717 1.1081 2.2716 O.3 1 UNL1 -0.5557 38 O -8.8126 0.3214 1.0619 O.3 1 UNL1 -0.5616 39 O -2.0472 3.5344 2.3070 O.3 1 UNL1 -0.5406 40 O -8.5206 -2.3822 0.0827 O.3 1 UNL1 -0.5439 41 O -5.2025 -3.5047 -1.9382 O.3 1 UNL1 -0.5323 42 O 11.2037 -1.3175 -0.1892 O.3 1 UNL1 -0.4621 43 O -4.2442 0.9022 0.1957 O.3 1 UNL1 -0.4172 44 O 1.7069 2.9292 -1.8924 O.3 1 UNL1 -0.2814 45 C 3.4781 -1.2449 1.3848 C.ar 1 UNL1 0.5605 46 C 5.7365 -0.6725 0.6573 C.ar 1 UNL1 0.3214 47 C 3.0169 -0.1676 0.5259 C.ar 1 UNL1 -0.4909 48 C 3.9432 0.6191 -0.1621 C.ar 1 UNL1 0.3911 49 O -0.7506 1.6345 0.5392 O.3 1 UNL1 -0.3930 50 O 5.2899 0.4029 -0.0730 O.2 1 UNL1 -0.2797 51 O -5.3643 -0.8657 -0.6367 O.3 1 UNL1 -0.5050 52 C 4.9174 -1.4638 1.3783 C.ar 1 UNL1 -0.4383 53 H -0.4140 2.2946 -1.4003 H 1 UNL1 0.1502 54 H -0.5394 -0.8011 -0.9831 H 1 UNL1 0.1642 55 H -2.6299 -0.2774 0.8453 H 1 UNL1 0.1555 56 H -2.8962 0.9505 -2.0099 H 1 UNL1 0.1477 57 H -2.4206 2.7197 -0.0676 H 1 UNL1 0.1503 58 H 4.3392 2.2640 -1.4881 H 1 UNL1 0.1906 59 H -4.7091 -0.7917 1.3384 H 1 UNL1 0.1313 60 H 5.2791 -2.3073 1.9617 H 1 UNL1 0.2003 61 H -6.6500 1.4481 0.2633 H 1 UNL1 0.1632 62 H -7.5310 -0.9807 2.0050 H 1 UNL1 0.1552 63 H -3.4869 2.1644 2.2991 H 1 UNL1 0.1355 64 H -1.8512 1.5230 2.7426 H 1 UNL1 0.1370 65 H -5.9712 -2.6109 0.3281 H 1 UNL1 0.1567 66 H -8.0732 -0.7204 -1.0522 H 1 UNL1 0.1521 67 H 7.2104 0.2906 -1.3898 H 1 UNL1 0.1688 68 H 7.4537 -1.9068 2.3243 H 1 UNL1 0.1633 69 H 3.2828 4.2898 -1.9217 H 1 UNL1 0.1394 70 H 3.1901 3.1611 -3.3368 H 1 UNL1 0.1412 71 H 1.9457 4.4466 -3.1228 H 1 UNL1 0.1572 72 H -7.1799 -3.3103 -1.9270 H 1 UNL1 0.1717 73 H -6.2918 -1.9174 -2.6833 H 1 UNL1 0.1329 74 H 9.6633 -0.0338 -1.7359 H 1 UNL1 0.1825 75 H 9.8858 -2.2475 1.9664 H 1 UNL1 0.1676 @BOND 1 70 18 1 2 20 35 1 3 71 18 1 4 35 2 1 5 73 17 1 6 18 69 1 7 18 44 1 8 56 4 1 9 41 26 1 10 41 17 1 11 72 17 1 12 44 30 1 13 17 9 1 14 74 14 1 15 36 21 1 16 36 4 1 17 58 11 1 18 2 4 1 19 2 54 1 20 2 1 1 21 53 1 1 22 67 12 1 23 4 3 1 24 30 11 ar 25 30 28 ar 26 66 10 1 27 11 48 ar 28 14 12 ar 29 14 32 ar 30 1 28 1 31 1 49 1 32 12 31 ar 33 51 9 1 34 51 6 1 35 28 29 ar 36 9 10 1 37 9 65 1 38 42 32 1 39 42 27 1 40 10 40 1 41 10 8 1 42 48 50 ar 43 48 47 ar 44 50 46 ar 45 57 5 1 46 40 25 1 47 32 15 ar 48 3 43 1 49 3 5 1 50 3 55 1 51 43 6 1 52 61 7 1 53 29 47 ar 54 29 34 1 55 31 46 1 56 31 13 ar 57 47 45 ar 58 49 5 1 59 6 7 1 60 6 59 1 61 5 16 1 62 46 52 ar 63 34 19 1 64 7 8 1 65 7 37 1 66 38 8 1 67 38 23 1 68 8 62 1 69 15 13 ar 70 15 75 1 71 52 45 ar 72 52 60 1 73 45 33 2 74 13 68 1 75 16 63 1 76 16 39 1 77 16 64 1 78 24 39 1 79 37 22 1