@MOLECULE 172219 66 69 1 SMALL USER_CHARGES @ATOM 1 O1 4.4524 0.0925 5.8100 O.2 1 noname -0.2922 2 C1 4.6820 0.2358 4.5897 C.2 1 noname 0.0258 3 N1 5.8180 1.0451 4.1333 N.3 1 noname -0.0640 4 C2 3.8152 -0.4062 3.5816 C.2 1 noname 0.0172 5 C3 6.8103 1.3552 5.1834 C.3 1 noname 0.0189 6 C4 5.7632 2.0316 3.0157 C.3 1 noname 0.0189 7 C5 4.3017 -0.8854 2.3226 C.2 1 noname 0.0427 8 C6 2.4476 -0.4587 3.9720 C.2 1 noname -0.0058 9 C7 8.1487 0.9826 4.5002 C.3 1 noname 0.0116 10 C8 7.0783 1.7497 2.2303 C.3 1 noname 0.0116 11 O2 5.6198 -0.8955 2.0312 O.3 1 noname -0.2686 12 C9 3.3286 -1.3505 1.3930 C.2 1 noname -0.0021 13 C10 1.5037 -0.9285 3.0234 C.2 1 noname -0.0431 14 N2 8.2852 1.5508 3.1091 N.3 1 noname -0.3009 15 C11 6.1851 -2.1329 2.4384 C.3 1 noname 0.0423 16 C12 1.8990 -1.3483 1.7068 C.2 1 noname -0.0157 17 C13 9.3047 0.8030 2.3751 C.3 1 noname -0.0045 18 C14 0.8634 -1.7293 0.7253 C.2 1 noname -0.0053 19 C15 10.6443 0.9153 3.1056 C.3 1 noname -0.0524 20 C16 -0.4753 -2.2224 1.0262 C.2 1 noname 0.0141 21 C17 1.2389 -1.5828 -0.6517 C.2 1 noname -0.0208 22 C18 -1.0484 -2.3824 2.2060 C.1 1 noname -0.0194 23 C19 -1.3318 -2.6074 -0.0322 C.2 1 noname 0.0216 24 C20 0.3498 -1.9713 -1.6801 C.2 1 noname -0.0093 25 C21 -1.6168 -2.5375 3.2594 C.1 1 noname -0.0287 26 N3 -0.8751 -2.4695 -1.3132 N.2 1 noname -0.2587 27 C22 -2.6656 -3.1371 0.2363 C.3 1 noname 0.0440 28 C23 -2.2263 -2.7048 4.4347 C.2 1 noname -0.0258 29 C24 -2.7773 -4.5516 -0.3362 C.3 1 noname -0.0597 30 C25 -1.6075 -2.2256 5.6315 C.2 1 noname 0.0129 31 C26 -3.4965 -3.3632 4.5369 C.2 1 noname -0.0244 32 N4 -2.2802 -2.4288 6.8239 N.2 1 noname -0.2633 33 C27 -4.1726 -3.5621 5.7773 C.2 1 noname -0.0315 34 C28 -3.5014 -3.0606 6.9282 C.2 1 noname 0.0172 35 N5 -4.0665 -3.2052 8.1346 N.3 1 noname -0.1209 36 H1 6.7866 2.4321 5.3502 H 1 noname 0.0449 37 H2 6.6350 0.6712 6.0137 H 1 noname 0.0449 38 H3 4.9148 1.7650 2.3854 H 1 noname 0.0449 39 H4 5.8241 3.0273 3.4550 H 1 noname 0.0449 40 H5 2.1325 -0.1481 4.9682 H 1 noname 0.0631 41 H6 8.9367 1.4555 5.0863 H 1 noname 0.0444 42 H7 8.1393 -0.0999 4.3727 H 1 noname 0.0444 43 H8 6.9358 0.7962 1.7218 H 1 noname 0.0444 44 H9 7.2915 2.6490 1.6525 H 1 noname 0.0444 45 H10 3.6830 -1.7131 0.4281 H 1 noname 0.0656 46 H11 0.4533 -0.9679 3.3119 H 1 noname 0.0629 47 H12 6.2073 -2.1814 3.5271 H 1 noname 0.0535 48 H13 5.5814 -2.9533 2.0503 H 1 noname 0.0535 49 H14 7.2005 -2.2137 2.0503 H 1 noname 0.0535 50 H15 8.9961 -0.2417 2.4129 H 1 noname 0.0427 51 H16 9.4114 1.3053 1.4136 H 1 noname 0.0427 52 H17 10.4735 0.9009 4.1820 H 1 noname 0.0243 53 H18 11.2812 0.0755 2.8276 H 1 noname 0.0243 54 H19 11.1326 1.8493 2.8276 H 1 noname 0.0243 55 H20 2.2120 -1.1712 -0.9198 H 1 noname 0.0645 56 H21 0.6040 -1.8882 -2.7368 H 1 noname 0.0839 57 H22 -2.7450 -3.2136 1.3207 H 1 noname 0.0329 58 H23 -3.3573 -2.5023 -0.3174 H 1 noname 0.0329 59 H24 -2.8342 -5.2708 0.4808 H 1 noname 0.0234 60 H25 -3.6760 -4.6257 -0.9487 H 1 noname 0.0234 61 H26 -1.9015 -4.7659 -0.9487 H 1 noname 0.0234 62 H27 -0.6437 -1.7163 5.6349 H 1 noname 0.0853 63 H28 -3.9714 -3.7304 3.6272 H 1 noname 0.0637 64 H29 -5.1381 -4.0639 5.8415 H 1 noname 0.0656 65 H30 -3.4874 -3.2596 8.9603 H 1 noname 0.1257 66 H31 -5.0716 -3.2596 8.2182 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 10 14 1 15 11 15 1 16 12 16 2 17 13 16 1 18 14 17 1 19 16 18 1 20 17 19 1 21 18 20 2 22 18 21 1 23 20 22 1 24 20 23 1 25 21 24 2 26 22 25 3 27 23 26 2 28 23 27 1 29 24 26 1 30 25 28 1 31 27 29 1 32 28 30 2 33 28 31 1 34 30 32 1 35 31 33 2 36 32 34 2 37 33 34 1 38 34 35 1 39 5 36 1 40 5 37 1 41 6 38 1 42 6 39 1 43 8 40 1 44 9 41 1 45 9 42 1 46 10 43 1 47 10 44 1 48 12 45 1 49 13 46 1 50 15 47 1 51 15 48 1 52 15 49 1 53 17 50 1 54 17 51 1 55 19 52 1 56 19 53 1 57 19 54 1 58 21 55 1 59 24 56 1 60 27 57 1 61 27 58 1 62 29 59 1 63 29 60 1 64 29 61 1 65 30 62 1 66 31 63 1 67 33 64 1 68 35 65 1 69 35 66 1 @SUBSTRUCTURE 1 noname 1