@MOLECULE 121304016 77 80 1 SMALL USER_CHARGES @ATOM 1 P1 6.2569 -3.0848 -3.0782 P 1 noname -0.0508 2 O1 4.2218 -0.0251 -0.7153 O.3 1 noname -0.3437 3 O2 2.3107 -0.0220 2.2912 O.3 1 noname -0.3856 4 O3 4.5321 -1.4699 2.3968 O.3 1 noname -0.3873 5 O4 6.0429 -1.9474 -1.9629 O.3 1 noname -0.1735 6 O5 7.0138 -2.3330 -4.2713 O.3 1 noname -0.1343 7 O6 7.0259 -4.1554 -2.4590 O.2 1 noname -0.2258 8 O7 2.9193 -3.8086 -6.0518 O.3 1 noname -0.2019 9 O8 2.8215 -5.9519 -5.2716 O.2 1 noname -0.2477 10 N1 1.5372 -0.8407 -1.9570 N.3 1 noname -0.0546 11 N2 2.0277 -2.0471 -1.8788 N.2 1 noname -0.2813 12 N3 4.8129 -3.6440 -3.6830 N.3 1 noname -0.0014 13 N4 3.0969 2.7160 0.7146 N.1 1 noname -0.1788 14 N5 0.6780 -2.7859 -3.6461 N.2 1 noname -0.1928 15 N6 -0.8963 -1.3630 -4.6161 N.3 1 noname -0.1076 16 C1 2.9411 0.3419 -0.1485 C.3 1 noname 0.2231 17 C2 2.6365 -0.6339 1.0370 C.3 1 noname 0.1307 18 C3 3.8692 -1.5492 1.1401 C.3 1 noname 0.1128 19 C4 4.8198 -1.1250 -0.0022 C.3 1 noname 0.1131 20 C5 1.8815 0.2555 -1.2296 C.2 1 noname -0.0484 21 C6 5.1326 -2.3183 -0.9346 C.3 1 noname 0.0905 22 C7 3.0495 1.6414 0.3181 C.1 1 noname 0.0916 23 C8 1.0097 1.2627 -1.6780 C.2 1 noname -0.0099 24 C9 0.5559 -0.5609 -2.8527 C.2 1 noname -0.0492 25 C10 0.1850 0.7622 -2.6728 C.2 1 noname 0.0008 26 C11 0.0906 -1.5663 -3.7267 C.2 1 noname 0.0594 27 C12 4.8171 -4.6599 -4.7822 C.3 1 noname 0.1029 28 C13 1.6435 -3.0422 -2.7233 C.2 1 noname 0.0685 29 C14 1.1526 -2.8628 -7.7031 C.3 1 noname -0.0177 30 C15 1.9515 -4.0230 -7.0858 C.3 1 noname 0.0593 31 C16 0.2313 -3.5077 -8.7864 C.3 1 noname -0.0511 32 C17 2.2004 -1.8853 -8.2897 C.3 1 noname -0.0511 33 C18 3.4571 -4.8628 -5.3606 C.2 1 noname 0.1492 34 C19 5.5179 -5.9951 -4.4222 C.3 1 noname -0.0394 35 C20 6.4035 -1.2359 -4.8629 C.2 1 noname 0.0091 36 C21 -1.0473 -4.2522 -8.3255 C.3 1 noname -0.0650 37 C22 1.7186 -0.4768 -8.6726 C.3 1 noname -0.0650 38 C23 7.0974 -0.6899 -5.9628 C.2 1 noname -0.0137 39 C24 5.1633 -0.6210 -4.4964 C.2 1 noname -0.0137 40 C25 6.5939 0.4313 -6.6486 C.2 1 noname -0.0479 41 C26 4.6413 0.4692 -5.1998 C.2 1 noname -0.0479 42 C27 5.3679 1.0104 -6.2717 C.2 1 noname -0.0601 43 H1 1.7669 -1.2610 0.8280 H 1 noname 0.0675 44 H2 3.5480 -2.5900 1.0191 H 1 noname 0.0657 45 H3 5.7743 -0.7855 0.4048 H 1 noname 0.0657 46 H4 4.2153 -2.6475 -1.3873 H 1 noname 0.0605 47 H5 5.5458 -3.1472 -0.3489 H 1 noname 0.0605 48 H6 2.2704 -0.7676 2.9291 H 1 noname 0.2107 49 H7 0.9577 2.2197 -1.3303 H 1 noname 0.0641 50 H8 5.2661 -2.1181 2.3261 H 1 noname 0.2106 51 H9 -0.5542 1.2654 -3.1636 H 1 noname 0.0644 52 H10 4.3537 -2.8244 -4.0856 H 1 noname 0.1387 53 H11 5.4053 -4.2525 -5.6014 H 1 noname 0.0578 54 H12 0.5561 -2.3641 -6.9391 H 1 noname 0.0326 55 H13 2.0824 -3.9607 -2.6605 H 1 noname 0.1079 56 H14 1.2668 -4.8155 -6.7840 H 1 noname 0.0575 57 H15 2.5155 -4.4712 -7.9038 H 1 noname 0.0575 58 H16 -0.0337 -2.7575 -9.5314 H 1 noname 0.0267 59 H17 2.6887 -2.3480 -9.1474 H 1 noname 0.0267 60 H18 2.9446 -1.7252 -7.5095 H 1 noname 0.0267 61 H19 0.8522 -4.2223 -9.3268 H 1 noname 0.0267 62 H20 -1.0592 -2.1813 -5.1109 H 1 noname 0.1258 63 H21 -1.7047 -1.1018 -4.1480 H 1 noname 0.1258 64 H22 5.4733 -6.6707 -5.2764 H 1 noname 0.0252 65 H23 5.0136 -6.4521 -3.5708 H 1 noname 0.0252 66 H24 6.5595 -5.8013 -4.1663 H 1 noname 0.0252 67 H25 2.5554 0.0983 -9.0689 H 1 noname 0.0230 68 H26 0.9389 -0.5530 -9.4305 H 1 noname 0.0230 69 H27 -1.5752 -4.6410 -9.1963 H 1 noname 0.0230 70 H28 -1.6955 -3.5615 -7.7862 H 1 noname 0.0230 71 H29 -0.7706 -5.0779 -7.6698 H 1 noname 0.0230 72 H30 1.3197 0.0232 -7.7900 H 1 noname 0.0230 73 H31 7.9790 -1.1280 -6.2595 H 1 noname 0.0650 74 H32 4.6065 -0.9461 -3.7118 H 1 noname 0.0650 75 H33 7.1464 0.8291 -7.4118 H 1 noname 0.0623 76 H34 3.7351 0.8688 -4.9456 H 1 noname 0.0623 77 H35 5.0058 1.8201 -6.7784 H 1 noname 0.0622 @BOND 1 1 5 1 2 1 6 1 3 1 7 2 4 1 12 1 5 2 16 1 6 2 19 1 7 17 3 1 8 3 48 1 9 18 4 1 10 4 50 1 11 5 21 1 12 6 35 1 13 8 30 1 14 8 33 1 15 9 33 2 16 10 11 1 17 10 20 1 18 10 24 1 19 11 28 2 20 27 12 1 21 12 52 1 22 13 22 3 23 14 26 2 24 14 28 1 25 15 26 1 26 15 62 1 27 15 63 1 28 16 17 1 29 16 20 1 30 16 22 1 31 17 18 1 32 17 43 1 33 18 19 1 34 18 44 1 35 19 21 1 36 19 45 1 37 20 23 2 38 21 46 1 39 21 47 1 40 23 25 1 41 23 49 1 42 24 25 2 43 24 26 1 44 25 51 1 45 27 33 1 46 27 34 1 47 27 53 1 48 28 55 1 49 29 30 1 50 29 31 1 51 29 32 1 52 29 54 1 53 30 56 1 54 30 57 1 55 31 36 1 56 31 58 1 57 31 61 1 58 32 37 1 59 32 59 1 60 32 60 1 61 34 64 1 62 34 65 1 63 34 66 1 64 35 38 2 65 35 39 1 66 36 69 1 67 36 70 1 68 36 71 1 69 37 67 1 70 37 68 1 71 37 72 1 72 38 40 1 73 38 73 1 74 39 41 2 75 39 74 1 76 40 42 2 77 40 75 1 78 41 42 1 79 41 76 1 80 42 77 1 @SUBSTRUCTURE 1 noname 1