@MOLECULE 70691387 139 147 1 SMALL USER_CHARGES @ATOM 1 P1 1.4602 -5.3311 2.5541 P 1 noname 0.0324 2 O1 0.3444 -0.1642 3.9802 O.3 1 noname -0.3765 3 O2 1.5991 2.0870 3.4972 O.3 1 noname -0.3884 4 O3 2.5144 -1.7181 4.2325 O.2 1 noname -0.2833 5 O4 1.2468 -4.4654 -2.2545 O.3 1 noname -0.2744 6 O5 2.4359 -0.8039 -5.1293 O.3 1 noname -0.2049 7 O6 0.7821 -5.2004 3.9978 O.3 1 noname -0.1788 8 O7 2.3625 -6.6597 2.5875 O.3 1 noname -0.1788 9 O8 4.5924 -0.8959 -4.5119 O.2 1 noname -0.2485 10 O9 0.4410 -5.3892 1.4951 O.2 1 noname -0.2229 11 O10 7.3770 -6.7195 -1.0347 O.3 1 noname -0.3884 12 N1 1.8766 2.9093 0.6736 N.3 1 noname -0.2947 13 N2 -0.2742 -1.1013 1.0001 N.3 1 noname -0.1282 14 N3 1.7845 -2.7610 2.1864 N.3 1 noname -0.0569 15 N4 1.4316 -3.3452 -5.0102 N.3 1 noname -0.0784 16 N5 6.6478 -5.2083 -4.4662 N.3 1 noname -0.2998 17 C1 1.1287 0.6317 0.2721 C.3 1 noname 0.0339 18 C2 2.3847 1.5246 0.5728 C.3 1 noname 0.0331 19 C3 0.4082 0.0475 1.5582 C.3 1 noname 0.0654 20 C4 3.2644 1.2497 1.8586 C.3 1 noname 0.0339 21 C5 1.2715 -0.2556 2.8742 C.3 1 noname 0.1811 22 C6 0.2176 1.6457 -0.5171 C.3 1 noname -0.0274 23 C7 2.3208 0.9132 3.0865 C.3 1 noname 0.1035 24 C8 1.2718 -0.6132 -0.5715 C.2 1 noname -0.0648 25 C9 0.8216 3.0526 -0.3347 C.3 1 noname -0.0001 26 C10 4.2449 0.0540 1.6020 C.3 1 noname -0.0428 27 C11 0.3545 -1.5561 -0.1272 C.2 1 noname -0.0165 28 C12 4.1184 2.4141 2.2157 C.2 1 noname -0.0757 29 C13 2.9439 3.9646 0.7202 C.3 1 noname 0.0168 30 C14 1.8953 -1.6456 3.1103 C.2 1 noname 0.0600 31 C15 4.0049 3.6344 1.6556 C.2 1 noname -0.0748 32 C16 2.0607 -0.9003 -1.7130 C.2 1 noname -0.0372 33 C17 -1.4481 -1.6739 1.5998 C.3 1 noname -0.0079 34 C18 0.2751 -2.8197 -0.7694 C.2 1 noname -0.0328 35 C19 5.2972 0.2011 0.4745 C.3 1 noname -0.0644 36 C20 2.0411 -2.1740 -2.3969 C.2 1 noname -0.0447 37 C21 1.1413 -3.1464 -1.8442 C.2 1 noname 0.0071 38 C22 3.1387 -2.5336 -3.4423 C.3 1 noname 0.1220 39 C23 2.5229 -3.9760 2.2956 C.3 1 noname 0.1240 40 C24 4.4245 -2.7865 -2.5143 C.3 1 noname -0.0243 41 C25 2.6849 -3.5502 -4.5361 C.2 1 noname -0.1096 42 C26 5.2659 -4.0593 -2.7261 C.3 1 noname -0.0241 43 C27 3.4340 -1.3617 -4.3654 C.2 1 noname 0.1475 44 C28 3.4353 -4.1280 1.0238 C.3 1 noname -0.0177 45 C29 6.1878 -4.7376 -1.6576 C.3 1 noname -0.0188 46 C30 3.1890 -4.6459 -5.3484 C.2 1 noname -0.0247 47 C31 6.2920 -3.8798 -3.9010 C.3 1 noname 0.0013 48 C32 6.4306 -6.2621 -2.0205 C.3 1 noname 0.0776 49 C33 4.2900 -5.6918 -5.2578 C.3 1 noname 0.0259 50 C34 7.0475 -6.3080 -3.4913 C.3 1 noname 0.0272 51 C35 0.0470 -5.0911 -2.7533 C.3 1 noname 0.0423 52 C36 4.6275 -3.1580 1.0840 C.3 1 noname -0.0604 53 C37 4.2555 -5.4394 1.0364 C.3 1 noname -0.0604 54 C38 5.7758 -5.5006 -5.6453 C.3 1 noname 0.0025 55 C39 2.2281 -4.8872 -6.3382 C.2 1 noname -0.0297 56 C40 1.1131 -4.1267 -6.0475 C.2 1 noname -0.0875 57 C41 5.1226 -7.1454 -1.9310 C.3 1 noname -0.0257 58 C42 2.2103 -5.7596 -7.4535 C.2 1 noname -0.0395 59 C43 -0.0826 -4.2584 -6.7627 C.2 1 noname -0.0438 60 C44 2.5558 0.2118 -6.1371 C.3 1 noname 0.0454 61 C45 1.8122 -7.8850 2.1386 C.3 1 noname 0.0575 62 C46 1.8051 -5.3315 4.9981 C.3 1 noname 0.0575 63 C47 5.1207 -8.6501 -1.6415 C.3 1 noname -0.0626 64 C48 1.0366 -5.8812 -8.2155 C.2 1 noname -0.0540 65 C49 -0.1151 -5.1492 -7.8596 C.2 1 noname -0.0511 66 C50 1.2915 -5.1592 6.4202 C.3 1 noname -0.0406 67 C51 3.0116 -8.8083 1.8944 C.3 1 noname -0.0406 68 H1 3.0104 1.5037 -0.3183 H 1 noname 0.0487 69 H2 -0.3476 0.7884 1.8627 H 1 noname 0.0517 70 H3 -0.8207 1.6387 -0.1787 H 1 noname 0.0290 71 H4 0.1861 1.4252 -1.5865 H 1 noname 0.0290 72 H5 2.9557 0.6557 3.9457 H 1 noname 0.0646 73 H6 0.0863 3.7686 0.0268 H 1 noname 0.0431 74 H7 1.2287 3.4062 -1.2830 H 1 noname 0.0431 75 H8 3.6307 -0.7918 1.3389 H 1 noname 0.0274 76 H9 4.7971 -0.1922 2.5191 H 1 noname 0.0274 77 H10 4.8302 2.3034 2.9104 H 1 noname 0.0580 78 H11 2.4912 4.9024 1.0539 H 1 noname 0.0475 79 H12 3.3948 4.1363 -0.2645 H 1 noname 0.0475 80 H13 4.6712 4.3389 1.8945 H 1 noname 0.0586 81 H14 2.6970 -0.1713 -2.0293 H 1 noname 0.0630 82 H15 -0.3379 -0.8509 3.8291 H 1 noname 0.2117 83 H16 -1.8223 -2.5319 1.0480 H 1 noname 0.0398 84 H17 -2.2476 -0.9336 1.6370 H 1 noname 0.0398 85 H18 -1.2366 -2.0146 2.6115 H 1 noname 0.0398 86 H19 2.2842 2.7251 3.7800 H 1 noname 0.2106 87 H20 -0.3822 -3.5165 -0.4145 H 1 noname 0.0667 88 H21 5.8979 -0.7020 0.4011 H 1 noname 0.0231 89 H22 4.8275 0.3436 -0.4942 H 1 noname 0.0231 90 H23 5.9644 1.0350 0.6819 H 1 noname 0.0231 91 H24 1.1800 -2.6532 1.4463 H 1 noname 0.1322 92 H25 3.2046 -3.9302 3.1386 H 1 noname 0.0627 93 H26 4.1515 -2.8223 -1.4780 H 1 noname 0.0288 94 H27 5.1300 -1.9745 -2.5163 H 1 noname 0.0288 95 H28 4.4248 -4.7554 -2.8069 H 1 noname 0.0317 96 H29 2.8268 -4.0327 0.0934 H 1 noname 0.0322 97 H30 5.8462 -4.5517 -0.6791 H 1 noname 0.0299 98 H31 7.1934 -4.2788 -1.5845 H 1 noname 0.0299 99 H32 5.9160 -3.1622 -4.6075 H 1 noname 0.0433 100 H33 7.1931 -3.3784 -3.5420 H 1 noname 0.0433 101 H34 0.8262 -2.6913 -4.6368 H 1 noname 0.1525 102 H35 4.0098 -6.6107 -5.7597 H 1 noname 0.0330 103 H36 4.2585 -6.1064 -4.2758 H 1 noname 0.0330 104 H37 6.9023 -7.2922 -3.9354 H 1 noname 0.0460 105 H38 8.1226 -6.2033 -3.3441 H 1 noname 0.0460 106 H39 0.2798 -6.1037 -3.0832 H 1 noname 0.0535 107 H40 -0.7146 -5.1676 -1.9803 H 1 noname 0.0535 108 H41 -0.3713 -4.5493 -3.6004 H 1 noname 0.0535 109 H42 4.3892 -5.7956 0.0598 H 1 noname 0.0234 110 H43 3.7316 -6.1899 1.6283 H 1 noname 0.0234 111 H44 5.2160 -5.2571 1.5183 H 1 noname 0.0234 112 H45 5.2430 -3.2830 0.1931 H 1 noname 0.0234 113 H46 4.2599 -2.1329 1.1308 H 1 noname 0.0234 114 H47 5.2245 -3.3707 1.9708 H 1 noname 0.0234 115 H48 5.8611 -4.6907 -6.3698 H 1 noname 0.0434 116 H49 6.0986 -6.4631 -6.0421 H 1 noname 0.0434 117 H50 4.3935 -6.6509 -1.2892 H 1 noname 0.0293 118 H51 4.6750 -7.0467 -2.9200 H 1 noname 0.0293 119 H52 6.9932 -6.6130 -0.1393 H 1 noname 0.2108 120 H53 3.0303 -6.3051 -7.7279 H 1 noname 0.0629 121 H54 -0.9122 -3.7291 -6.4932 H 1 noname 0.0642 122 H55 1.5719 0.4293 -6.5526 H 1 noname 0.0536 123 H56 2.9709 1.1167 -5.6934 H 1 noname 0.0536 124 H57 3.2156 -0.1395 -6.9304 H 1 noname 0.0536 125 H58 1.1812 -8.3080 2.9203 H 1 noname 0.0573 126 H59 1.2129 -7.7323 1.2410 H 1 noname 0.0573 127 H60 2.2858 -6.3049 4.9009 H 1 noname 0.0573 128 H61 2.5760 -4.5884 4.7938 H 1 noname 0.0573 129 H62 4.0945 -9.0173 -1.6340 H 1 noname 0.0231 130 H63 5.5794 -8.8337 -0.6699 H 1 noname 0.0231 131 H64 5.6869 -9.1695 -2.4146 H 1 noname 0.0231 132 H65 1.0224 -6.5036 -9.0258 H 1 noname 0.0622 133 H66 -0.9713 -5.2608 -8.3993 H 1 noname 0.0623 134 H67 2.6583 -9.7780 1.5439 H 1 noname 0.0254 135 H68 3.5656 -8.9378 2.8242 H 1 noname 0.0254 136 H69 3.6638 -8.3654 1.1416 H 1 noname 0.0254 137 H70 2.1186 -5.2711 7.1212 H 1 noname 0.0254 138 H71 0.5348 -5.9158 6.6273 H 1 noname 0.0254 139 H72 0.8534 -4.1673 6.5306 H 1 noname 0.0254 @BOND 1 1 7 1 2 1 8 1 3 1 10 2 4 1 39 1 5 21 2 1 6 2 82 1 7 23 3 1 8 3 86 1 9 4 30 2 10 5 37 1 11 5 51 1 12 6 43 1 13 6 60 1 14 7 62 1 15 8 61 1 16 9 43 2 17 48 11 1 18 11 119 1 19 12 18 1 20 12 25 1 21 12 29 1 22 13 19 1 23 13 27 1 24 13 33 1 25 14 30 1 26 39 14 1 27 14 91 1 28 15 41 1 29 15 56 1 30 15 101 1 31 16 47 1 32 16 50 1 33 16 54 1 34 17 18 1 35 17 19 1 36 17 22 1 37 17 24 1 38 18 20 1 39 18 68 1 40 19 21 1 41 19 69 1 42 20 23 1 43 20 26 1 44 20 28 1 45 21 23 1 46 21 30 1 47 22 25 1 48 22 70 1 49 22 71 1 50 23 72 1 51 24 27 1 52 24 32 2 53 25 73 1 54 25 74 1 55 26 35 1 56 26 75 1 57 26 76 1 58 27 34 2 59 28 31 2 60 28 77 1 61 29 31 1 62 29 78 1 63 29 79 1 64 31 80 1 65 32 36 1 66 32 81 1 67 33 83 1 68 33 84 1 69 33 85 1 70 34 37 1 71 34 87 1 72 35 88 1 73 35 89 1 74 35 90 1 75 36 37 2 76 36 38 1 77 38 40 1 78 38 41 1 79 38 43 1 80 39 44 1 81 39 92 1 82 40 42 1 83 40 93 1 84 40 94 1 85 41 46 2 86 42 45 1 87 42 47 1 88 42 95 1 89 44 52 1 90 44 53 1 91 44 96 1 92 45 48 1 93 45 97 1 94 45 98 1 95 46 49 1 96 46 55 1 97 47 99 1 98 47 100 1 99 48 50 1 100 48 57 1 101 49 54 1 102 49 102 1 103 49 103 1 104 50 104 1 105 50 105 1 106 51 106 1 107 51 107 1 108 51 108 1 109 52 112 1 110 52 113 1 111 52 114 1 112 53 109 1 113 53 110 1 114 53 111 1 115 54 115 1 116 54 116 1 117 55 56 1 118 55 58 2 119 56 59 2 120 57 63 1 121 57 117 1 122 57 118 1 123 58 64 1 124 58 120 1 125 59 65 1 126 59 121 1 127 60 122 1 128 60 123 1 129 60 124 1 130 61 67 1 131 61 125 1 132 61 126 1 133 62 66 1 134 62 127 1 135 62 128 1 136 63 129 1 137 63 130 1 138 63 131 1 139 64 65 2 140 64 132 1 141 65 133 1 142 66 137 1 143 66 138 1 144 66 139 1 145 67 134 1 146 67 135 1 147 67 136 1 @SUBSTRUCTURE 1 noname 1