@MOLECULE 174453 74 79 1 SMALL USER_CHARGES @ATOM 1 O1 4.6579 4.4610 -0.1689 O.2 1 noname -0.2947 2 C1 5.1773 3.5950 0.5678 C.2 1 noname 0.0162 3 N1 6.5860 3.1328 0.3182 N.3 1 noname -0.0659 4 C2 4.4168 3.0199 1.6851 C.2 1 noname -0.0025 5 C3 7.2420 3.9983 -0.6714 C.3 1 noname 0.0146 6 C4 7.5873 3.1933 1.4106 C.3 1 noname 0.0064 7 C5 3.1259 2.5060 1.4127 C.2 1 noname 0.0088 8 C6 4.9193 3.0226 3.0163 C.2 1 noname -0.0084 9 C7 7.8505 5.1654 0.1227 C.3 1 noname -0.0361 10 C8 8.3586 3.2195 -1.3696 C.3 1 noname -0.0490 11 C9 8.1965 4.5979 1.5032 C.3 1 noname -0.0384 12 C10 2.3518 1.9564 2.4853 C.2 1 noname -0.0143 13 C11 4.2078 2.4463 4.1039 C.2 1 noname -0.0376 14 C12 1.0194 1.5445 2.1917 C.2 1 noname 0.0304 15 C13 2.9332 1.9169 3.8003 C.2 1 noname -0.0172 16 N2 0.6965 1.0998 0.9271 N.2 1 noname -0.2025 17 C14 0.0076 1.6459 3.1899 C.2 1 noname -0.0085 18 C15 -0.5648 0.7283 0.5558 C.2 1 noname 0.0516 19 C16 -1.2960 1.2637 2.8622 C.2 1 noname -0.0132 20 N3 -0.8669 0.3403 -0.7144 N.2 1 noname -0.2299 21 C17 -1.5724 0.8016 1.5631 C.2 1 noname -0.0101 22 C18 -2.1427 -0.0248 -1.0656 C.2 1 noname 0.0954 23 C19 -2.8751 0.4263 1.1664 C.2 1 noname 0.0568 24 N4 -3.0810 0.0244 -0.0941 N.2 1 noname -0.2366 25 N5 -2.5896 -0.3839 -2.3168 N.3 1 noname -0.0528 26 N6 -3.9879 0.5265 1.9203 N.3 1 noname -0.0852 27 C20 -2.1943 0.4050 -3.4762 C.3 1 noname 0.0380 28 C21 -3.6132 -1.4254 -2.4300 C.3 1 noname 0.0299 29 C22 -4.3849 -0.5885 2.7639 C.3 1 noname 0.0365 30 C23 -4.8026 1.6902 1.6476 C.3 1 noname 0.0284 31 C24 -3.4161 0.7377 -4.3978 C.3 1 noname 0.0625 32 C25 -1.1333 -0.3042 -4.3333 C.3 1 noname -0.0468 33 C26 -4.8711 -0.8654 -3.1655 C.3 1 noname 0.0600 34 C27 -5.9338 -0.7273 2.8216 C.3 1 noname 0.0625 35 C28 -3.8534 -0.4776 4.2022 C.3 1 noname -0.0469 36 C29 -6.1614 1.1603 1.1175 C.3 1 noname 0.0599 37 O2 -4.6936 0.4586 -3.7542 O.3 1 noname -0.3783 38 O3 -6.6200 -0.1077 1.6898 O.3 1 noname -0.3783 39 H1 6.5121 4.3242 -1.4125 H 1 noname 0.0469 40 H2 7.0344 3.0212 2.3340 H 1 noname 0.0435 41 H3 8.3888 2.5139 1.1205 H 1 noname 0.0435 42 H4 2.7350 2.5328 0.3956 H 1 noname 0.0637 43 H5 5.8874 3.4843 3.2105 H 1 noname 0.0630 44 H6 8.7870 5.4409 -0.3622 H 1 noname 0.0283 45 H7 7.0687 5.9120 0.2621 H 1 noname 0.0283 46 H8 9.0084 2.7662 -0.6210 H 1 noname 0.0246 47 H9 7.9222 2.4387 -1.9926 H 1 noname 0.0246 48 H10 8.9406 3.8986 -1.9926 H 1 noname 0.0246 49 H11 7.6484 5.1637 2.2566 H 1 noname 0.0280 50 H12 9.2798 4.5012 1.5754 H 1 noname 0.0280 51 H13 4.6165 2.4123 5.1138 H 1 noname 0.0623 52 H14 2.3742 1.4581 4.6159 H 1 noname 0.0629 53 H15 0.2284 2.0116 4.1926 H 1 noname 0.0645 54 H16 -2.0866 1.3253 3.6100 H 1 noname 0.0632 55 H17 -1.7710 1.2921 -3.0050 H 1 noname 0.0493 56 H18 -3.1749 -2.1972 -3.0627 H 1 noname 0.0459 57 H19 -3.9044 -1.6603 -1.4062 H 1 noname 0.0459 58 H20 -3.9059 -1.4280 2.2600 H 1 noname 0.0492 59 H21 -4.9715 2.1768 2.6082 H 1 noname 0.0459 60 H22 -4.3039 2.2306 0.8431 H 1 noname 0.0459 61 H23 -3.4173 1.8152 -4.5621 H 1 noname 0.0582 62 H24 -3.3787 0.0567 -5.2481 H 1 noname 0.0582 63 H25 -0.4063 -0.7903 -3.6827 H 1 noname 0.0247 64 H26 -1.6153 -1.0525 -4.9624 H 1 noname 0.0247 65 H27 -0.6261 0.4272 -4.9624 H 1 noname 0.0247 66 H28 -5.0567 -1.5176 -4.0190 H 1 noname 0.0580 67 H29 -5.6439 -0.7234 -2.4100 H 1 noname 0.0580 68 H30 -6.1632 -1.7894 2.7356 H 1 noname 0.0582 69 H31 -6.2732 -0.1651 3.6916 H 1 noname 0.0582 70 H32 -3.7020 -1.4764 4.6116 H 1 noname 0.0247 71 H33 -2.9058 0.0611 4.1988 H 1 noname 0.0247 72 H34 -4.5754 0.0611 4.8158 H 1 noname 0.0247 73 H35 -6.9176 1.8823 1.4259 H 1 noname 0.0580 74 H36 -6.0173 0.9402 0.0598 H 1 noname 0.0580 @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 5 10 1 10 6 11 1 11 7 12 1 12 8 13 2 13 9 11 1 14 12 14 1 15 12 15 2 16 13 15 1 17 14 16 2 18 14 17 1 19 16 18 1 20 17 19 2 21 18 20 2 22 18 21 1 23 19 21 1 24 20 22 1 25 21 23 2 26 22 24 2 27 22 25 1 28 23 26 1 29 23 24 1 30 27 25 1 31 25 28 1 32 29 26 1 33 26 30 1 34 27 31 1 35 27 32 1 36 28 33 1 37 29 34 1 38 29 35 1 39 30 36 1 40 31 37 1 41 33 37 1 42 34 38 1 43 36 38 1 44 5 39 1 45 6 40 1 46 6 41 1 47 7 42 1 48 8 43 1 49 9 44 1 50 9 45 1 51 10 46 1 52 10 47 1 53 10 48 1 54 11 49 1 55 11 50 1 56 13 51 1 57 15 52 1 58 17 53 1 59 19 54 1 60 27 55 1 61 28 56 1 62 28 57 1 63 29 58 1 64 30 59 1 65 30 60 1 66 31 61 1 67 31 62 1 68 32 63 1 69 32 64 1 70 32 65 1 71 33 66 1 72 33 67 1 73 34 68 1 74 34 69 1 75 35 70 1 76 35 71 1 77 35 72 1 78 36 73 1 79 36 74 1 @SUBSTRUCTURE 1 noname 1