@MOLECULE 50315055 77 83 1 SMALL USER_CHARGES @ATOM 1 O1 7.1986 7.7211 4.9586 O.2 1 noname -0.2544 2 C1 6.1027 8.3143 5.0571 C.2 1 noname 0.1199 3 N1 6.0695 9.6513 5.1396 N.3 1 noname -0.1292 4 N2 4.9611 7.6130 5.0803 N.3 1 noname -0.1234 5 C2 7.2112 10.3525 5.1164 C.2 1 noname -0.0325 6 C3 4.9942 6.2760 4.9979 C.2 1 noname -0.0025 7 C4 7.1768 11.7395 5.2019 C.2 1 noname -0.0238 8 C5 8.4298 9.6930 5.0069 C.2 1 noname -0.0238 9 C6 6.0596 5.6588 4.2703 C.2 1 noname -0.0216 10 C7 3.9630 5.5224 5.6408 C.2 1 noname -0.0216 11 C8 8.3610 12.4669 5.1779 C.2 1 noname -0.0220 12 C9 9.6141 10.4204 4.9828 C.2 1 noname -0.0220 13 C10 6.0940 4.2267 4.2012 C.2 1 noname -0.0110 14 C11 4.0154 4.0873 5.5596 C.2 1 noname -0.0110 15 C12 9.5797 11.8073 5.0684 C.2 1 noname 0.0016 16 C13 5.0897 3.4138 4.8451 C.2 1 noname -0.0178 17 O2 10.7298 12.5138 5.0450 O.3 1 noname -0.2738 18 C14 5.1914 1.9555 4.7681 C.2 1 noname 0.0805 19 C15 11.0567 12.8418 3.7026 C.3 1 noname 0.0765 20 N3 4.2224 1.1385 5.3014 N.2 1 noname -0.2415 21 N4 6.2356 1.3267 4.1283 N.2 1 noname -0.2415 22 C16 12.3602 13.6425 3.6762 C.3 1 noname 0.0671 23 C17 4.3355 -0.2342 5.3082 C.2 1 noname 0.0975 24 C18 6.3589 -0.0291 4.1124 C.2 1 noname 0.0975 25 O3 12.6870 13.9706 2.3338 O.3 1 noname -0.3938 26 N5 5.4541 -0.7468 4.7702 N.2 1 noname -0.2284 27 N6 3.4009 -1.2177 5.5487 N.3 1 noname -0.0496 28 N7 7.1196 -0.8114 3.2669 N.3 1 noname -0.0496 29 C19 2.1501 -1.2791 4.8412 C.3 1 noname 0.0412 30 C20 3.7045 -2.5495 6.0615 C.3 1 noname 0.0412 31 C21 6.8741 -0.8203 1.8600 C.3 1 noname 0.0412 32 C22 7.8099 -2.0222 3.6227 C.3 1 noname 0.0412 33 C23 0.9809 -1.6116 5.8506 C.3 1 noname 0.0628 34 C24 2.4868 -2.4930 3.9301 C.3 1 noname -0.0332 35 C25 2.6521 -2.9283 7.1673 C.3 1 noname 0.0628 36 C26 3.4806 -3.3637 4.7591 C.3 1 noname -0.0332 37 C27 5.6689 -1.8216 1.6436 C.3 1 noname 0.0628 38 C28 8.1660 -1.4117 1.2722 C.3 1 noname -0.0332 39 C29 6.7589 -3.2171 3.5246 C.3 1 noname 0.0628 40 C30 8.8538 -2.1036 2.4855 C.3 1 noname -0.0332 41 O4 1.2848 -2.8139 6.6431 O.3 1 noname -0.3780 42 O5 5.7122 -3.0495 2.4747 O.3 1 noname -0.3780 43 H1 5.1841 10.1306 5.2192 H 1 noname 0.1385 44 H2 4.0756 8.0923 5.1599 H 1 noname 0.1385 45 H3 6.2212 12.2567 5.2878 H 1 noname 0.0640 46 H4 8.4568 8.6054 4.9398 H 1 noname 0.0640 47 H5 6.8242 6.2631 3.7821 H 1 noname 0.0639 48 H6 3.1598 6.0274 6.1776 H 1 noname 0.0639 49 H7 8.3340 13.5545 5.2449 H 1 noname 0.0650 50 H8 10.5697 9.9032 4.8969 H 1 noname 0.0650 51 H9 6.9004 3.7459 3.6475 H 1 noname 0.0630 52 H10 3.2327 3.5040 6.0446 H 1 noname 0.0630 53 H11 11.2359 11.8884 3.2057 H 1 noname 0.0596 54 H12 10.2533 13.4932 3.3586 H 1 noname 0.0596 55 H13 12.1810 14.5959 4.1732 H 1 noname 0.0587 56 H14 13.1636 12.9911 4.0202 H 1 noname 0.0587 57 H15 12.8101 13.1639 1.8282 H 1 noname 0.2101 58 H16 1.8883 -0.3490 4.3366 H 1 noname 0.0496 59 H17 4.6957 -2.6366 6.5065 H 1 noname 0.0496 60 H18 6.6644 0.1795 1.4797 H 1 noname 0.0496 61 H19 8.2471 -1.9810 4.6203 H 1 noname 0.0496 62 H20 0.9292 -0.7994 6.5757 H 1 noname 0.0583 63 H21 0.1014 -1.8741 5.2627 H 1 noname 0.0583 64 H22 1.5715 -3.0698 3.7971 H 1 noname 0.0284 65 H23 3.0235 -2.1141 3.0603 H 1 noname 0.0284 66 H24 2.7827 -3.9848 7.4015 H 1 noname 0.0583 67 H25 2.7198 -2.1822 7.9590 H 1 noname 0.0583 68 H26 4.4275 -3.3981 4.2204 H 1 noname 0.0284 69 H27 2.9726 -4.2898 5.0280 H 1 noname 0.0284 70 H28 4.7673 -1.3054 1.9737 H 1 noname 0.0583 71 H29 5.7434 -2.1875 0.6195 H 1 noname 0.0583 72 H30 7.8818 -2.1847 0.5581 H 1 noname 0.0284 73 H31 8.7962 -0.5811 0.9542 H 1 noname 0.0284 74 H32 7.3137 -4.1019 3.2122 H 1 noname 0.0583 75 H33 6.2013 -3.2260 4.4611 H 1 noname 0.0583 76 H34 9.7099 -1.4953 2.7774 H 1 noname 0.0284 77 H35 8.9922 -3.1559 2.2374 H 1 noname 0.0284 @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 18 20 2 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 2 26 22 25 1 27 23 26 2 28 23 27 1 29 24 28 1 30 24 26 1 31 27 29 1 32 27 30 1 33 28 31 1 34 28 32 1 35 29 33 1 36 29 34 1 37 30 35 1 38 30 36 1 39 31 37 1 40 31 38 1 41 32 39 1 42 32 40 1 43 33 41 1 44 34 36 1 45 35 41 1 46 37 42 1 47 38 40 1 48 39 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 11 49 1 56 12 50 1 57 13 51 1 58 14 52 1 59 19 53 1 60 19 54 1 61 22 55 1 62 22 56 1 63 25 57 1 64 29 58 1 65 30 59 1 66 31 60 1 67 32 61 1 68 33 62 1 69 33 63 1 70 34 64 1 71 34 65 1 72 35 66 1 73 35 67 1 74 36 68 1 75 36 69 1 76 37 70 1 77 37 71 1 78 38 72 1 79 38 73 1 80 39 74 1 81 39 75 1 82 40 76 1 83 40 77 1 @SUBSTRUCTURE 1 noname 1