@MOLECULE 50303284 78 84 1 SMALL USER_CHARGES @ATOM 1 O1 2.9244 4.2991 -9.8049 O.2 1 noname -0.2543 2 C1 1.7158 4.6117 -9.8680 C.2 1 noname 0.1206 3 N1 1.2641 5.1656 -11.0665 N.3 1 noname -0.1244 4 N2 0.9408 4.3768 -8.7379 N.3 1 noname -0.1234 5 C2 2.1612 5.4022 -12.0305 C.2 1 noname -0.0218 6 C3 1.5696 3.9639 -7.6104 C.2 1 noname -0.0033 7 C4 1.5228 5.9429 -13.1657 C.2 1 noname 0.0190 8 C5 3.5934 5.1785 -12.0010 C.2 1 noname -0.0182 9 C6 2.9232 4.3308 -7.2476 C.2 1 noname -0.0218 10 C7 0.7594 3.0985 -6.8217 C.2 1 noname -0.0218 11 N3 2.3320 6.2354 -14.2042 N.2 1 noname -0.2577 12 C8 4.4162 5.4868 -13.1026 C.2 1 noname -0.0260 13 C9 3.4729 3.7901 -6.0761 C.2 1 noname -0.0118 14 C10 1.3203 2.5608 -5.6388 C.2 1 noname -0.0118 15 C11 3.6847 6.0126 -14.1926 C.2 1 noname 0.0251 16 C12 2.6684 2.9112 -5.2797 C.2 1 noname -0.0180 17 N4 4.2051 6.2943 -15.3651 N.3 1 noname -0.0984 18 C13 3.2353 2.4084 -4.0827 C.2 1 noname 0.0745 19 C14 4.6853 7.6386 -15.6092 C.3 1 noname 0.0173 20 C15 3.9317 5.2465 -16.3419 C.3 1 noname 0.0173 21 N5 2.4972 1.6505 -3.2211 N.2 1 noname -0.2585 22 N6 4.5211 2.7030 -3.7298 N.2 1 noname -0.2430 23 C16 4.5696 7.9532 -17.1118 C.3 1 noname 0.0112 24 C17 2.9417 5.9520 -17.3101 C.3 1 noname 0.0112 25 C18 2.9339 1.1672 -2.0204 C.2 1 noname 0.0576 26 C19 5.0421 2.2357 -2.5823 C.2 1 noname 0.1130 27 N7 3.3909 7.3119 -17.7963 N.3 1 noname -0.3037 28 N8 2.0338 0.5418 -1.1802 N.3 1 noname -0.0865 29 C20 4.2903 1.4531 -1.7250 C.2 1 noname -0.0170 30 N9 6.2618 2.4207 -2.0754 N.3 1 noname 0.0463 31 C21 3.6337 7.2586 -19.2370 C.3 1 noname -0.0132 32 C22 0.6515 1.0536 -1.1532 C.3 1 noname 0.0310 33 C23 2.4911 -0.5417 -0.3044 C.3 1 noname 0.0310 34 C24 5.1501 1.1625 -0.6709 C.2 1 noname 0.0332 35 N10 6.3152 1.7762 -0.9495 N.2 1 noname -0.2893 36 C25 7.3012 3.1767 -2.6551 C.3 1 noname -0.0146 37 C26 -0.0985 0.6744 0.1711 C.3 1 noname 0.0713 38 C27 1.5908 -0.6835 0.9732 C.3 1 noname 0.0713 39 C28 7.2103 4.6249 -2.1700 C.3 1 noname -0.0473 40 O2 0.8868 0.5602 1.2270 O.3 1 noname -0.3721 41 C29 -0.6827 -0.7508 0.1099 C.3 1 noname -0.0229 42 C30 0.4248 -1.6469 0.7068 C.3 1 noname -0.0229 43 H1 0.2947 5.3935 -11.2350 H 1 noname 0.1385 44 H2 -0.0612 4.5038 -8.7361 H 1 noname 0.1385 45 H3 0.4508 6.1268 -13.2372 H 1 noname 0.0857 46 H4 4.0712 4.7616 -11.1144 H 1 noname 0.0641 47 H5 3.5244 5.0095 -7.8524 H 1 noname 0.0639 48 H6 -0.2616 2.8546 -7.1152 H 1 noname 0.0639 49 H7 5.4956 5.3358 -13.1107 H 1 noname 0.0656 50 H8 4.4941 4.0453 -5.7933 H 1 noname 0.0630 51 H9 0.7263 1.8907 -5.0172 H 1 noname 0.0630 52 H10 4.0016 8.2988 -15.0756 H 1 noname 0.0448 53 H11 5.7442 7.6264 -15.3506 H 1 noname 0.0448 54 H12 4.8637 5.0412 -16.8686 H 1 noname 0.0448 55 H13 3.4120 4.4428 -15.8203 H 1 noname 0.0448 56 H14 4.3938 9.0265 -17.1834 H 1 noname 0.0443 57 H15 5.4488 7.5124 -17.5817 H 1 noname 0.0443 58 H16 2.8977 5.3309 -18.2047 H 1 noname 0.0443 59 H17 2.0364 6.1416 -16.7333 H 1 noname 0.0443 60 H18 3.6878 6.2183 -19.5581 H 1 noname 0.0394 61 H19 2.8196 7.7588 -19.7615 H 1 noname 0.0394 62 H20 4.5748 7.7588 -19.4656 H 1 noname 0.0394 63 H21 0.7520 2.1389 -1.1694 H 1 noname 0.0462 64 H22 0.1447 0.5410 -1.9708 H 1 noname 0.0462 65 H23 2.3689 -1.4508 -0.8933 H 1 noname 0.0462 66 H24 3.4836 -0.2364 0.0270 H 1 noname 0.0462 67 H25 4.9470 0.5612 0.2153 H 1 noname 0.0865 68 H26 8.2234 2.7453 -2.2658 H 1 noname 0.0487 69 H27 7.1038 3.1643 -3.7270 H 1 noname 0.0487 70 H28 -0.8511 1.4330 0.3865 H 1 noname 0.0616 71 H29 2.2243 -0.9593 1.8162 H 1 noname 0.0616 72 H30 7.2091 4.6437 -1.0802 H 1 noname 0.0247 73 H31 8.0667 5.1872 -2.5422 H 1 noname 0.0247 74 H32 6.2903 5.0756 -2.5422 H 1 noname 0.0247 75 H33 -1.5410 -0.7884 0.7807 H 1 noname 0.0294 76 H34 -0.7996 -1.0184 -0.9403 H 1 noname 0.0294 77 H35 0.7421 -2.3479 -0.0653 H 1 noname 0.0294 78 H36 0.0737 -2.0185 1.6694 H 1 noname 0.0294 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 2 28 23 27 1 29 24 27 1 30 25 28 1 31 25 29 2 32 26 30 1 33 26 29 1 34 27 31 1 35 28 32 1 36 28 33 1 37 29 34 1 38 30 35 1 39 30 36 1 40 32 37 1 41 33 38 1 42 34 35 2 43 36 39 1 44 37 40 1 45 37 41 1 46 38 42 1 47 38 40 1 48 41 42 1 49 3 43 1 50 4 44 1 51 7 45 1 52 8 46 1 53 9 47 1 54 10 48 1 55 12 49 1 56 13 50 1 57 14 51 1 58 19 52 1 59 19 53 1 60 20 54 1 61 20 55 1 62 23 56 1 63 23 57 1 64 24 58 1 65 24 59 1 66 31 60 1 67 31 61 1 68 31 62 1 69 32 63 1 70 32 64 1 71 33 65 1 72 33 66 1 73 34 67 1 74 36 68 1 75 36 69 1 76 37 70 1 77 38 71 1 78 39 72 1 79 39 73 1 80 39 74 1 81 41 75 1 82 41 76 1 83 42 77 1 84 42 78 1 @SUBSTRUCTURE 1 noname 1