@MOLECULE 115924 72 76 1 SMALL USER_CHARGES @ATOM 1 O1 1.6149 -2.1114 5.6435 O.2 1 noname -0.2920 2 C1 1.4192 -1.1395 4.8822 C.2 1 noname 0.0271 3 N1 2.3095 0.0560 4.8931 N.3 1 noname -0.0639 4 C2 0.3029 -1.1168 3.9331 C.2 1 noname 0.0246 5 C3 3.2055 -0.0413 6.0767 C.3 1 noname 0.0190 6 C4 1.7309 1.4184 4.5798 C.3 1 noname 0.0190 7 C5 0.5288 -1.4153 2.5540 C.2 1 noname 0.0466 8 C6 -0.9495 -0.7023 4.4754 C.2 1 noname -0.0019 9 C7 2.5791 0.5792 7.3498 C.3 1 noname 0.0119 10 C8 1.4993 2.3701 5.7831 C.3 1 noname 0.0119 11 O2 1.7337 -1.8360 2.1138 O.3 1 noname -0.2683 12 C9 -0.5687 -1.2506 1.6643 C.2 1 noname 0.0106 13 C10 -2.0259 -0.5436 3.5654 C.2 1 noname -0.0298 14 N2 1.5475 1.6631 7.1028 N.3 1 noname -0.2977 15 C11 1.7913 -3.2535 2.1746 C.3 1 noname 0.0423 16 C12 -1.8474 -0.8100 2.1491 C.2 1 noname -0.0054 17 C13 1.4199 2.6628 8.2011 C.3 1 noname 0.0097 18 C14 -2.9736 -0.6331 1.2528 C.2 1 noname 0.0476 19 C15 0.9498 2.0607 9.5378 C.3 1 noname -0.0375 20 C16 2.6852 3.4774 8.5763 C.3 1 noname -0.0375 21 N3 -3.8910 0.3072 1.6623 N.2 1 noname -0.2225 22 C17 -3.2245 -1.3497 0.0254 C.2 1 noname 0.0404 23 C18 1.2232 3.1843 10.5339 C.3 1 noname -0.0517 24 C19 2.4184 3.9864 9.9942 C.3 1 noname -0.0517 25 C20 -5.0501 0.5942 1.0052 C.2 1 noname 0.0454 26 C21 -2.4840 -2.2820 -0.5565 C.1 1 noname -0.0101 27 C22 -4.4280 -1.0396 -0.6341 C.2 1 noname 0.0369 28 N4 -5.2888 -0.1058 -0.1410 N.2 1 noname -0.2311 29 C23 -1.8366 -3.1332 -1.1153 C.1 1 noname -0.0269 30 C24 -4.7618 -1.7338 -1.8744 C.3 1 noname 0.0467 31 C25 -1.1108 -4.0692 -1.7182 C.2 1 noname -0.0258 32 C26 -6.0806 -2.4890 -1.6971 C.3 1 noname -0.0597 33 C27 0.2711 -4.2252 -1.3873 C.2 1 noname 0.0129 34 C28 -1.6867 -4.9402 -2.7020 C.2 1 noname -0.0243 35 N5 0.9781 -5.2154 -2.0413 N.2 1 noname -0.2633 36 C29 -0.9370 -5.9560 -3.3646 C.2 1 noname -0.0315 37 C30 0.4320 -6.0581 -2.9897 C.2 1 noname 0.0173 38 N6 1.2048 -6.9882 -3.5670 N.3 1 noname -0.1209 39 H1 3.3168 -1.1087 6.2675 H 1 noname 0.0449 40 H2 4.0787 0.5619 5.8281 H 1 noname 0.0449 41 H3 2.4852 1.9035 3.9603 H 1 noname 0.0449 42 H4 0.7415 1.2115 4.1719 H 1 noname 0.0449 43 H5 -1.0787 -0.5144 5.5413 H 1 noname 0.0631 44 H6 2.0321 -0.2276 7.8376 H 1 noname 0.0444 45 H7 3.3955 1.0779 7.8721 H 1 noname 0.0444 46 H8 2.3376 3.0666 5.7974 H 1 noname 0.0444 47 H9 0.4800 2.7458 5.6935 H 1 noname 0.0444 48 H10 -0.4290 -1.4635 0.6044 H 1 noname 0.0657 49 H11 -2.9903 -0.2170 3.9546 H 1 noname 0.0629 50 H12 1.8042 -3.5723 3.2168 H 1 noname 0.0535 51 H13 0.9177 -3.6743 1.6767 H 1 noname 0.0535 52 H14 2.6961 -3.6020 1.6767 H 1 noname 0.0535 53 H15 0.6798 3.2940 7.7093 H 1 noname 0.0467 54 H16 -0.1287 1.9118 9.4851 H 1 noname 0.0282 55 H17 1.6039 1.2245 9.7848 H 1 noname 0.0282 56 H18 3.5265 2.7864 8.6283 H 1 noname 0.0282 57 H19 2.7329 4.3457 7.9192 H 1 noname 0.0282 58 H20 0.3555 3.8439 10.5209 H 1 noname 0.0267 59 H21 1.5388 2.7173 11.4669 H 1 noname 0.0267 60 H22 3.2865 3.7268 10.6001 H 1 noname 0.0267 61 H23 2.1032 5.0265 9.9110 H 1 noname 0.0267 62 H24 -5.7490 1.3437 1.3765 H 1 noname 0.1061 63 H25 -4.9260 -0.9550 -2.6190 H 1 noname 0.0329 64 H26 -3.9761 -2.4742 -2.0243 H 1 noname 0.0329 65 H27 -6.2904 -2.6091 -0.6342 H 1 noname 0.0234 66 H28 -6.8877 -1.9255 -2.1654 H 1 noname 0.0234 67 H29 -6.0032 -3.4702 -2.1654 H 1 noname 0.0234 68 H30 0.7761 -3.6009 -0.6502 H 1 noname 0.0853 69 H31 -2.7401 -4.8252 -2.9572 H 1 noname 0.0637 70 H32 -1.3826 -6.6135 -4.1111 H 1 noname 0.0656 71 H33 0.8234 -7.8977 -3.7846 H 1 noname 0.1257 72 H34 2.1688 -6.7797 -3.7846 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 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 1 28 22 27 2 29 23 24 1 30 25 28 2 31 26 29 3 32 27 30 1 33 27 28 1 34 29 31 1 35 30 32 1 36 31 33 2 37 31 34 1 38 33 35 1 39 34 36 2 40 35 37 2 41 36 37 1 42 37 38 1 43 5 39 1 44 5 40 1 45 6 41 1 46 6 42 1 47 8 43 1 48 9 44 1 49 9 45 1 50 10 46 1 51 10 47 1 52 12 48 1 53 13 49 1 54 15 50 1 55 15 51 1 56 15 52 1 57 17 53 1 58 19 54 1 59 19 55 1 60 20 56 1 61 20 57 1 62 23 58 1 63 23 59 1 64 24 60 1 65 24 61 1 66 25 62 1 67 30 63 1 68 30 64 1 69 32 65 1 70 32 66 1 71 32 67 1 72 33 68 1 73 34 69 1 74 36 70 1 75 38 71 1 76 38 72 1 @SUBSTRUCTURE 1 noname 1