@MOLECULE 115943 69 72 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3762 0.9268 3.0734 O.2 1 noname -0.2948 2 C1 0.4524 1.8614 3.1222 C.2 1 noname 0.0154 3 N1 1.6265 1.7540 4.0472 N.3 1 noname -0.0677 4 C2 0.2546 3.0472 2.2683 C.2 1 noname -0.0086 5 C3 1.2154 1.1262 5.3391 C.3 1 noname 0.0065 6 C4 2.5731 2.9072 4.2345 C.3 1 noname 0.0065 7 C5 0.6625 2.8963 0.9132 C.2 1 noname -0.0069 8 C6 -0.3183 4.2516 2.7934 C.2 1 noname -0.0110 9 C7 0.4658 2.1330 6.2680 C.3 1 noname -0.0343 10 C8 2.0274 4.0256 5.1773 C.3 1 noname -0.0343 11 C9 0.5289 4.0134 0.0499 C.2 1 noname -0.0240 12 C10 1.2018 1.6298 0.4265 C.3 1 noname 0.0087 13 C11 -0.4406 5.3663 1.9104 C.2 1 noname -0.0274 14 C12 1.2644 3.4646 6.4209 C.3 1 noname -0.0105 15 C13 -0.0103 5.2532 0.5250 C.2 1 noname -0.0147 16 C14 0.3449 4.5487 6.9869 C.3 1 noname 0.0622 17 C15 -0.0872 6.3839 -0.3792 C.2 1 noname 0.0474 18 O2 -0.1424 4.1405 8.2566 O.3 1 noname -0.3900 19 C16 -0.8326 4.7667 6.0347 C.3 1 noname -0.0361 20 C17 1.1281 5.8544 7.1368 C.3 1 noname -0.0361 21 N2 0.0163 7.6104 0.2304 N.2 1 noname -0.2232 22 C18 -0.2449 6.3374 -1.8147 C.2 1 noname 0.0397 23 C19 -0.0407 8.8043 -0.4292 C.2 1 noname 0.0453 24 C20 -0.3547 5.2815 -2.6081 C.1 1 noname -0.0102 25 C21 -0.3051 7.5790 -2.4707 C.2 1 noname 0.0368 26 N3 -0.2068 8.7491 -1.7822 N.2 1 noname -0.2318 27 C22 -0.4559 4.3456 -3.3632 C.1 1 noname -0.0269 28 C23 -0.4766 7.6144 -3.9201 C.3 1 noname 0.0467 29 C24 -0.5678 3.3025 -4.1821 C.2 1 noname -0.0258 30 C25 -1.7647 8.3653 -4.2632 C.3 1 noname -0.0597 31 C26 -0.3440 1.9793 -3.6887 C.2 1 noname 0.0129 32 C27 -0.9145 3.4714 -5.5646 C.2 1 noname -0.0243 33 N4 -0.4756 0.9324 -4.5806 N.2 1 noname -0.2633 34 C28 -1.0449 2.3755 -6.4673 C.2 1 noname -0.0315 35 C29 -0.8088 1.0869 -5.9123 C.2 1 noname 0.0173 36 N5 -0.9113 0.0041 -6.6951 N.3 1 noname -0.1209 37 H1 0.5010 0.3486 5.0687 H 1 noname 0.0435 38 H2 2.1459 0.8608 5.8410 H 1 noname 0.0435 39 H3 3.4452 2.4813 4.7305 H 1 noname 0.0435 40 H4 2.6732 3.3559 3.2462 H 1 noname 0.0435 41 H5 -0.6501 4.3178 3.8296 H 1 noname 0.0631 42 H6 -0.4634 2.3886 5.7587 H 1 noname 0.0283 43 H7 0.4372 1.6764 7.2573 H 1 noname 0.0283 44 H8 2.9042 4.5406 5.5699 H 1 noname 0.0283 45 H9 1.2884 4.5749 4.5941 H 1 noname 0.0283 46 H10 0.8440 3.9182 -0.9892 H 1 noname 0.0632 47 H11 1.4703 0.9995 1.2743 H 1 noname 0.0280 48 H12 0.4502 1.1235 -0.1790 H 1 noname 0.0280 49 H13 2.0878 1.8210 -0.1790 H 1 noname 0.0280 50 H14 -0.8597 6.2975 2.2916 H 1 noname 0.0629 51 H15 2.0628 3.2026 7.1152 H 1 noname 0.0333 52 H16 -0.1590 3.1816 8.2999 H 1 noname 0.2108 53 H17 -1.7411 4.9350 6.6130 H 1 noname 0.0259 54 H18 -0.6358 5.6354 5.4064 H 1 noname 0.0259 55 H19 -0.9599 3.8852 5.4064 H 1 noname 0.0259 56 H20 1.2623 6.0781 8.1952 H 1 noname 0.0259 57 H21 2.1032 5.7500 6.6611 H 1 noname 0.0259 58 H22 0.5768 6.6655 6.6611 H 1 noname 0.0259 59 H23 0.0423 9.7545 0.0984 H 1 noname 0.1061 60 H24 0.3582 8.1991 -4.3065 H 1 noname 0.0329 61 H25 -0.6066 6.5780 -4.2320 H 1 noname 0.0329 62 H26 -2.2697 8.6597 -3.3431 H 1 noname 0.0234 63 H27 -1.5229 9.2545 -4.8454 H 1 noname 0.0234 64 H28 -2.4193 7.7167 -4.8454 H 1 noname 0.0234 65 H29 -0.0779 1.7726 -2.6521 H 1 noname 0.0853 66 H30 -1.0866 4.4778 -5.9463 H 1 noname 0.0637 67 H31 -1.3085 2.5140 -7.5159 H 1 noname 0.0656 68 H32 -1.8207 -0.3215 -6.9901 H 1 noname 0.1257 69 H33 -0.0791 -0.4864 -6.9901 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 2 16 13 15 1 17 14 16 1 18 15 17 1 19 16 18 1 20 16 19 1 21 16 20 1 22 17 21 2 23 17 22 1 24 21 23 1 25 22 24 1 26 22 25 2 27 23 26 2 28 24 27 3 29 25 28 1 30 25 26 1 31 27 29 1 32 28 30 1 33 29 31 2 34 29 32 1 35 31 33 1 36 32 34 2 37 33 35 2 38 34 35 1 39 35 36 1 40 5 37 1 41 5 38 1 42 6 39 1 43 6 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 10 44 1 48 10 45 1 49 11 46 1 50 12 47 1 51 12 48 1 52 12 49 1 53 13 50 1 54 14 51 1 55 18 52 1 56 19 53 1 57 19 54 1 58 19 55 1 59 20 56 1 60 20 57 1 61 20 58 1 62 23 59 1 63 28 60 1 64 28 61 1 65 30 62 1 66 30 63 1 67 30 64 1 68 31 65 1 69 32 66 1 70 34 67 1 71 36 68 1 72 36 69 1 @SUBSTRUCTURE 1 noname 1