@MOLECULE 50315052 84 90 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 -0.1293 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 -0.0326 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 -0.0221 12 C9 9.6141 10.4204 4.9828 C.2 1 noname -0.0221 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 -0.2746 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 0.0661 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 0.0217 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 N5 12.6967 13.9803 2.2941 N.3 1 noname -0.3070 26 N6 5.4541 -0.7468 4.7702 N.2 1 noname -0.2284 27 N7 3.4009 -1.2177 5.5487 N.3 1 noname -0.0496 28 N8 7.1196 -0.8114 3.2669 N.3 1 noname -0.0496 29 C19 13.9423 14.7453 2.2688 C.3 1 noname -0.0135 30 C20 12.8634 12.7519 1.5190 C.3 1 noname -0.0135 31 C21 2.1501 -1.2791 4.8412 C.3 1 noname 0.0412 32 C22 3.7045 -2.5495 6.0615 C.3 1 noname 0.0412 33 C23 6.8741 -0.8203 1.8600 C.3 1 noname 0.0412 34 C24 7.8099 -2.0222 3.6227 C.3 1 noname 0.0412 35 C25 0.9809 -1.6116 5.8506 C.3 1 noname 0.0628 36 C26 2.4868 -2.4930 3.9301 C.3 1 noname -0.0332 37 C27 2.6521 -2.9283 7.1673 C.3 1 noname 0.0628 38 C28 3.4806 -3.3637 4.7591 C.3 1 noname -0.0332 39 C29 5.6689 -1.8216 1.6436 C.3 1 noname 0.0628 40 C30 8.1660 -1.4117 1.2722 C.3 1 noname -0.0332 41 C31 6.7589 -3.2171 3.5246 C.3 1 noname 0.0628 42 C32 8.8538 -2.1036 2.4855 C.3 1 noname -0.0332 43 O3 1.2848 -2.8139 6.6431 O.3 1 noname -0.3780 44 O4 5.7122 -3.0495 2.4747 O.3 1 noname -0.3780 45 H1 5.1841 10.1306 5.2192 H 1 noname 0.1385 46 H2 4.0756 8.0923 5.1599 H 1 noname 0.1385 47 H3 6.2212 12.2567 5.2878 H 1 noname 0.0640 48 H4 8.4568 8.6054 4.9398 H 1 noname 0.0640 49 H5 6.8242 6.2631 3.7821 H 1 noname 0.0639 50 H6 3.1598 6.0274 6.1776 H 1 noname 0.0639 51 H7 8.3340 13.5545 5.2449 H 1 noname 0.0650 52 H8 10.5697 9.9032 4.8969 H 1 noname 0.0650 53 H9 6.9004 3.7459 3.6475 H 1 noname 0.0630 54 H10 3.2327 3.5040 6.0446 H 1 noname 0.0630 55 H11 11.2359 11.8884 3.2057 H 1 noname 0.0585 56 H12 10.2533 13.4932 3.3586 H 1 noname 0.0585 57 H13 12.1738 14.5909 4.1801 H 1 noname 0.0454 58 H14 13.1564 12.9861 4.0272 H 1 noname 0.0454 59 H15 14.2670 14.9448 3.2901 H 1 noname 0.0394 60 H16 14.7100 14.1725 1.7488 H 1 noname 0.0394 61 H17 13.7785 15.6892 1.7488 H 1 noname 0.0394 62 H18 12.9782 11.9068 2.1977 H 1 noname 0.0394 63 H19 11.9863 12.5969 0.8907 H 1 noname 0.0394 64 H20 13.7501 12.8363 0.8907 H 1 noname 0.0394 65 H21 1.8883 -0.3490 4.3366 H 1 noname 0.0496 66 H22 4.6957 -2.6366 6.5065 H 1 noname 0.0496 67 H23 6.6644 0.1795 1.4797 H 1 noname 0.0496 68 H24 8.2471 -1.9810 4.6203 H 1 noname 0.0496 69 H25 0.9292 -0.7994 6.5757 H 1 noname 0.0583 70 H26 0.1014 -1.8741 5.2627 H 1 noname 0.0583 71 H27 1.5715 -3.0698 3.7971 H 1 noname 0.0284 72 H28 3.0235 -2.1141 3.0603 H 1 noname 0.0284 73 H29 2.7827 -3.9848 7.4015 H 1 noname 0.0583 74 H30 2.7198 -2.1822 7.9590 H 1 noname 0.0583 75 H31 4.4275 -3.3981 4.2204 H 1 noname 0.0284 76 H32 2.9726 -4.2898 5.0280 H 1 noname 0.0284 77 H33 4.7673 -1.3054 1.9737 H 1 noname 0.0583 78 H34 5.7434 -2.1875 0.6195 H 1 noname 0.0583 79 H35 7.8818 -2.1847 0.5581 H 1 noname 0.0284 80 H36 8.7962 -0.5811 0.9542 H 1 noname 0.0284 81 H37 7.3137 -4.1019 3.2122 H 1 noname 0.0583 82 H38 6.2013 -3.2260 4.4611 H 1 noname 0.0583 83 H39 9.7099 -1.4953 2.7774 H 1 noname 0.0284 84 H40 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 25 29 1 32 25 30 1 33 27 31 1 34 27 32 1 35 28 33 1 36 28 34 1 37 31 35 1 38 31 36 1 39 32 37 1 40 32 38 1 41 33 39 1 42 33 40 1 43 34 41 1 44 34 42 1 45 35 43 1 46 36 38 1 47 37 43 1 48 39 44 1 49 40 42 1 50 41 44 1 51 3 45 1 52 4 46 1 53 7 47 1 54 8 48 1 55 9 49 1 56 10 50 1 57 11 51 1 58 12 52 1 59 13 53 1 60 14 54 1 61 19 55 1 62 19 56 1 63 22 57 1 64 22 58 1 65 29 59 1 66 29 60 1 67 29 61 1 68 30 62 1 69 30 63 1 70 30 64 1 71 31 65 1 72 32 66 1 73 33 67 1 74 34 68 1 75 35 69 1 76 35 70 1 77 36 71 1 78 36 72 1 79 37 73 1 80 37 74 1 81 38 75 1 82 38 76 1 83 39 77 1 84 39 78 1 85 40 79 1 86 40 80 1 87 41 81 1 88 41 82 1 89 42 83 1 90 42 84 1 @SUBSTRUCTURE 1 noname 1