@MOLECULE 72710751 85 90 1 SMALL USER_CHARGES @ATOM 1 O1 1.6525 1.0200 0.4031 O.3 1 noname -0.3586 2 N1 4.4795 0.1292 4.4755 N.3 1 noname -0.3028 3 N2 -5.1844 2.4528 -9.4603 N.3 1 noname -0.3060 4 C1 -1.3962 0.1650 -1.9507 C.3 1 noname -0.0201 5 C2 -0.2698 1.0684 -1.3075 C.3 1 noname -0.0019 6 C3 0.4766 0.3470 -0.1376 C.3 1 noname 0.0976 7 C4 -1.8719 1.1701 -3.0520 C.3 1 noname -0.0327 8 C5 -0.8832 2.4729 -1.1399 C.3 1 noname -0.0465 9 C6 -1.8703 2.5585 -2.3179 C.3 1 noname -0.0492 10 C7 -0.7514 -1.1575 -2.4738 C.3 1 noname -0.0283 11 C8 -0.3802 0.2379 1.1497 C.3 1 noname -0.0162 12 C9 1.9915 0.2071 1.5699 C.3 1 noname 0.0964 13 C10 0.9005 -1.0056 -0.6564 C.2 1 noname -0.0443 14 C11 -3.1949 0.7883 -3.8113 C.3 1 noname -0.0408 15 C12 0.6256 0.1632 2.2846 C.3 1 noname -0.0164 16 C13 -2.5714 -0.3464 -1.0326 C.3 1 noname -0.0587 17 C14 0.3566 -1.6554 -1.6788 C.2 1 noname -0.0587 18 C15 2.4390 -1.1423 1.0958 C.2 1 noname -0.0382 19 C16 2.9789 0.7986 2.6162 C.3 1 noname -0.0003 20 C17 1.8857 -1.6646 -0.0067 C.2 1 noname -0.0364 21 C18 -3.5225 1.8990 -4.7821 C.3 1 noname -0.0501 22 C19 -3.0845 -0.5667 -4.5697 C.3 1 noname -0.0622 23 C20 3.3682 -0.3181 3.6464 C.3 1 noname 0.0307 24 C21 3.3074 -1.9289 1.7784 C.2 1 noname -0.0500 25 C22 -4.8660 1.7750 -5.5336 C.3 1 noname -0.0498 26 C23 3.7475 -1.5649 2.9823 C.2 1 noname -0.0615 27 C24 -4.9637 2.8502 -6.6102 C.3 1 noname -0.0364 28 C25 -6.3833 2.6836 -7.2303 C.3 1 noname -0.0285 29 C26 -3.6554 2.8079 -7.5326 C.3 1 noname -0.0373 30 C27 -6.2902 3.1517 -8.6994 C.3 1 noname 0.0007 31 C28 -3.9541 1.9415 -8.7622 C.3 1 noname -0.0018 32 C29 4.0903 1.3367 5.2021 C.3 1 noname -0.0130 33 C30 5.6336 0.4217 3.6271 C.3 1 noname -0.0130 34 C31 -7.3768 3.5686 -6.4750 C.3 1 noname -0.0610 35 C32 -5.7563 1.3878 -10.2825 C.3 1 noname -0.0133 36 H1 0.5277 1.2344 -2.0526 H 1 noname 0.0341 37 H2 -1.0760 1.2386 -3.8156 H 1 noname 0.0311 38 H3 -1.4338 2.5191 -0.2003 H 1 noname 0.0271 39 H4 -0.1410 3.2711 -1.1396 H 1 noname 0.0271 40 H5 -2.8703 2.7704 -1.9393 H 1 noname 0.0270 41 H6 -1.5747 3.3219 -3.0375 H 1 noname 0.0270 42 H7 -1.5176 -1.9289 -2.5525 H 1 noname 0.0315 43 H8 -0.3613 -1.0218 -3.4825 H 1 noname 0.0315 44 H9 -0.9864 1.1370 1.2600 H 1 noname 0.0301 45 H10 -1.0078 -0.6508 1.0825 H 1 noname 0.0301 46 H11 -4.0394 0.7853 -3.1233 H 1 noname 0.0303 47 H12 0.5176 -0.7891 2.8037 H 1 noname 0.0301 48 H13 0.5204 1.0411 2.9220 H 1 noname 0.0301 49 H14 -3.2580 -0.9513 -1.6247 H 1 noname 0.0236 50 H15 -3.1057 0.5079 -0.6169 H 1 noname 0.0236 51 H16 -2.1629 -0.9492 -0.2216 H 1 noname 0.0236 52 H17 0.7326 -2.5402 -1.9151 H 1 noname 0.0580 53 H18 2.5002 1.6257 3.1405 H 1 noname 0.0319 54 H19 3.8849 1.0974 2.0890 H 1 noname 0.0319 55 H20 2.2005 -2.5390 -0.3479 H 1 noname 0.0630 56 H21 -3.4829 2.8574 -4.2645 H 1 noname 0.0269 57 H22 -2.7285 1.9569 -5.5266 H 1 noname 0.0269 58 H23 -4.0269 -0.7782 -5.0748 H 1 noname 0.0233 59 H24 -2.8661 -1.3639 -3.8592 H 1 noname 0.0233 60 H25 -2.2831 -0.5067 -5.3060 H 1 noname 0.0233 61 H26 2.5250 -0.5256 4.3131 H 1 noname 0.0512 62 H27 3.6167 -2.7804 1.3793 H 1 noname 0.0623 63 H28 -5.6889 1.8912 -4.8283 H 1 noname 0.0269 64 H29 -4.8823 0.7986 -6.0179 H 1 noname 0.0269 65 H30 4.3679 -2.1744 3.4552 H 1 noname 0.0592 66 H31 -5.0430 3.8095 -6.0915 H 1 noname 0.0306 67 H32 -6.6447 1.6255 -7.2192 H 1 noname 0.0316 68 H33 -3.4039 3.8190 -7.8530 H 1 noname 0.0282 69 H34 -2.7926 2.4359 -6.9802 H 1 noname 0.0282 70 H35 -7.2430 2.9742 -9.1983 H 1 noname 0.0433 71 H36 -6.0422 4.2115 -8.6418 H 1 noname 0.0433 72 H37 -4.1162 0.9101 -8.4493 H 1 noname 0.0430 73 H38 -3.1149 1.8889 -9.4558 H 1 noname 0.0430 74 H39 4.9217 1.6713 5.8224 H 1 noname 0.0394 75 H40 3.2298 1.1186 5.8347 H 1 noname 0.0394 76 H41 3.8291 2.1204 4.4910 H 1 noname 0.0394 77 H42 6.4651 0.7564 4.2474 H 1 noname 0.0394 78 H43 5.3725 1.2054 2.9159 H 1 noname 0.0394 79 H44 5.9238 -0.4785 3.0853 H 1 noname 0.0394 80 H45 -8.3700 3.4520 -6.9088 H 1 noname 0.0234 81 H46 -7.4017 3.2736 -5.4260 H 1 noname 0.0234 82 H47 -7.0667 4.6107 -6.5521 H 1 noname 0.0234 83 H48 -4.9598 0.8844 -10.8305 H 1 noname 0.0394 84 H49 -6.4683 1.8160 -10.9880 H 1 noname 0.0394 85 H50 -6.2671 0.6688 -9.6420 H 1 noname 0.0394 @BOND 1 6 1 1 2 1 12 1 3 23 2 1 4 2 32 1 5 2 33 1 6 3 30 1 7 3 31 1 8 3 35 1 9 4 5 1 10 4 7 1 11 4 10 1 12 4 16 1 13 5 6 1 14 5 8 1 15 5 36 1 16 6 11 1 17 6 13 1 18 7 9 1 19 7 14 1 20 7 37 1 21 8 9 1 22 8 38 1 23 8 39 1 24 9 40 1 25 9 41 1 26 10 17 1 27 10 42 1 28 10 43 1 29 11 15 1 30 11 44 1 31 11 45 1 32 12 15 1 33 12 18 1 34 12 19 1 35 13 17 2 36 13 20 1 37 14 21 1 38 14 22 1 39 14 46 1 40 15 47 1 41 15 48 1 42 16 49 1 43 16 50 1 44 16 51 1 45 17 52 1 46 18 20 2 47 18 24 1 48 19 23 1 49 19 53 1 50 19 54 1 51 20 55 1 52 21 25 1 53 21 56 1 54 21 57 1 55 22 58 1 56 22 59 1 57 22 60 1 58 23 26 1 59 23 61 1 60 24 26 2 61 24 62 1 62 25 27 1 63 25 63 1 64 25 64 1 65 26 65 1 66 27 28 1 67 27 29 1 68 27 66 1 69 28 30 1 70 28 34 1 71 28 67 1 72 29 31 1 73 29 68 1 74 29 69 1 75 30 70 1 76 30 71 1 77 31 72 1 78 31 73 1 79 32 74 1 80 32 75 1 81 32 76 1 82 33 77 1 83 33 78 1 84 33 79 1 85 34 80 1 86 34 81 1 87 34 82 1 88 35 83 1 89 35 84 1 90 35 85 1 @SUBSTRUCTURE 1 noname 1