@MOLECULE DB01830 86 89 1 SMALL USER_CHARGES @ATOM 1 P1 3.9026 -3.7655 9.5925 P 1 noname -0.0274 2 O1 4.1680 -4.0868 8.1795 O.2 1 noname -0.2345 3 O2 4.9912 -4.4294 10.5295 O.3 1 noname -0.1946 4 O3 2.5206 -4.4747 9.9652 O.3 1 noname -0.1946 5 C1 3.8776 -2.1389 9.9445 C.2 1 noname 0.0673 6 C2 3.2522 -1.4817 11.0630 C.2 1 noname 0.0660 7 C3 4.6901 -1.3461 9.0888 C.2 1 noname 0.0275 8 P2 2.4613 -2.1211 12.3376 P 1 noname -0.0277 9 C4 3.3439 -0.0995 11.3103 C.2 1 noname 0.0240 10 C5 4.8201 0.0496 9.3410 C.2 1 noname -0.0059 11 O4 1.4049 -3.0249 11.8781 O.2 1 noname -0.2346 12 O5 3.4547 -2.8994 13.2203 O.3 1 noname -0.1946 13 O6 1.9199 -0.9843 13.2243 O.3 1 noname -0.1946 14 C6 4.1488 0.6461 10.4477 C.2 1 noname -0.0084 15 C7 5.6106 0.8310 8.3691 C.3 1 noname 0.0026 16 C8 5.6663 2.3784 8.5431 C.3 1 noname 0.1202 17 N1 4.3890 2.9466 8.4842 N.2 1 noname -0.2244 18 C9 6.5215 3.0495 7.6175 C.2 1 noname 0.0328 19 C10 3.9503 3.7135 9.4115 C.2 1 noname 0.0192 20 O7 7.1496 2.4238 6.6009 O.3 1 noname -0.2583 21 N2 6.5992 4.3080 7.8247 N.2 1 noname -0.2167 22 O8 2.7396 4.2316 9.3219 O.3 1 noname -0.2659 23 C11 4.7722 4.0084 10.5440 C.3 1 noname -0.0002 24 C12 7.2987 5.1424 6.9885 C.3 1 noname 0.0779 25 C13 8.4103 5.7616 7.7373 C.2 1 noname -0.0486 26 C14 6.3342 6.0471 6.1813 C.3 1 noname -0.0263 27 C15 8.3975 7.0814 8.3106 C.2 1 noname -0.0263 28 C16 9.5428 4.9106 7.8526 C.2 1 noname -0.0083 29 C17 5.3772 6.9584 6.9977 C.3 1 noname -0.0506 30 C18 9.5385 7.5866 8.9474 C.2 1 noname -0.0210 31 C19 7.3170 8.0957 8.2874 C.3 1 noname 0.0121 32 C20 10.6757 5.4067 8.5111 C.2 1 noname 0.0029 33 C21 5.8761 7.5584 8.3370 C.3 1 noname -0.0491 34 C22 10.6787 6.7494 9.0016 C.2 1 noname 0.0306 35 C23 11.8059 4.4611 8.6471 C.2 1 noname 0.0059 36 O9 11.7522 7.3310 9.5907 O.3 1 noname -0.2678 37 O10 12.6228 4.5531 9.6800 O.3 1 noname -0.2605 38 N3 11.9907 3.5576 7.7667 N.2 1 noname -0.2360 39 C24 12.6302 7.9113 8.6104 C.3 1 noname 0.0562 40 C25 13.9088 8.3122 9.3409 C.3 1 noname -0.0173 41 C26 14.7728 9.1710 8.3599 C.3 1 noname -0.0482 42 C27 14.5889 7.0266 9.9371 C.3 1 noname -0.0482 43 C28 16.3101 8.9746 8.5068 C.3 1 noname -0.0529 44 C29 15.6835 6.4009 9.0323 C.3 1 noname -0.0529 45 C30 16.7361 7.4665 8.5787 C.3 1 noname -0.0533 46 H1 4.7538 -4.2846 11.4483 H 1 noname 0.2263 47 H2 2.4316 -4.5204 10.9199 H 1 noname 0.2263 48 H3 5.2088 -1.8042 8.2468 H 1 noname 0.0637 49 H4 2.8132 0.3742 12.1362 H 1 noname 0.0634 50 H5 3.2527 -2.7411 14.1454 H 1 noname 0.2263 51 H6 2.0315 -1.2186 14.1486 H 1 noname 0.2263 52 H7 4.2549 1.7134 10.6419 H 1 noname 0.0625 53 H8 6.6299 0.4746 8.5181 H 1 noname 0.0342 54 H9 5.1042 0.6529 7.4205 H 1 noname 0.0342 55 H10 6.0698 2.6387 9.5217 H 1 noname 0.0645 56 H11 7.0779 1.4735 6.7170 H 1 noname 0.2196 57 H12 2.3896 4.3814 10.2032 H 1 noname 0.2195 58 H13 5.1055 3.0777 11.0032 H 1 noname 0.0317 59 H14 5.6391 4.5861 10.2232 H 1 noname 0.0317 60 H15 4.1985 4.5861 11.2687 H 1 noname 0.0317 61 H16 7.8102 4.5038 6.2683 H 1 noname 0.0603 62 H17 6.9801 6.7309 5.6305 H 1 noname 0.0292 63 H18 5.6833 5.3589 5.6421 H 1 noname 0.0292 64 H19 9.5425 3.8997 7.4450 H 1 noname 0.0635 65 H20 5.2016 7.8222 6.3565 H 1 noname 0.0267 66 H21 4.5472 6.3098 7.2778 H 1 noname 0.0267 67 H22 9.5392 8.5865 9.3813 H 1 noname 0.0653 68 H23 7.4576 8.6662 9.2055 H 1 noname 0.0316 69 H24 7.4227 8.5858 7.3196 H 1 noname 0.0316 70 H25 5.2454 8.4264 8.5290 H 1 noname 0.0270 71 H26 5.8954 6.7310 9.0464 H 1 noname 0.0270 72 H27 12.8599 3.6725 9.9798 H 1 noname 0.2199 73 H28 12.1712 2.6748 8.2230 H 1 noname 0.1898 74 H29 12.8738 7.1149 7.9072 H 1 noname 0.0574 75 H30 12.1394 8.8185 8.2578 H 1 noname 0.0574 76 H31 13.7041 8.9501 10.2007 H 1 noname 0.0326 77 H32 14.5267 8.8149 7.3595 H 1 noname 0.0270 78 H33 14.5835 10.2097 8.6305 H 1 noname 0.0270 79 H34 15.1084 7.3530 10.8381 H 1 noname 0.0270 80 H35 13.8023 6.2750 10.0035 H 1 noname 0.0270 81 H36 16.7492 9.3698 7.5908 H 1 noname 0.0267 82 H37 16.5748 9.4102 9.4702 H 1 noname 0.0267 83 H38 16.2185 5.6839 9.6551 H 1 noname 0.0267 84 H39 15.1747 6.0651 8.1288 H 1 noname 0.0267 85 H40 16.9758 7.1966 7.5502 H 1 noname 0.0266 86 H41 17.5100 7.4332 9.3455 H 1 noname 0.0266 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 8 11 2 11 8 12 1 12 8 13 1 13 9 14 2 14 10 15 1 15 10 14 1 16 15 16 1 17 16 17 1 18 16 18 1 19 17 19 2 20 18 20 1 21 18 21 2 22 19 22 1 23 19 23 1 24 24 21 1 25 24 25 1 26 24 26 1 27 25 27 2 28 25 28 1 29 26 29 1 30 27 30 1 31 27 31 1 32 28 32 2 33 29 33 1 34 30 34 2 35 31 33 1 36 32 35 1 37 32 34 1 38 34 36 1 39 35 37 1 40 35 38 2 41 36 39 1 42 39 40 1 43 40 41 1 44 40 42 1 45 41 43 1 46 42 44 1 47 43 45 1 48 44 45 1 49 3 46 1 50 4 47 1 51 7 48 1 52 9 49 1 53 12 50 1 54 13 51 1 55 14 52 1 56 15 53 1 57 15 54 1 58 16 55 1 59 20 56 1 60 22 57 1 61 23 58 1 62 23 59 1 63 23 60 1 64 24 61 1 65 26 62 1 66 26 63 1 67 28 64 1 68 29 65 1 69 29 66 1 70 30 67 1 71 31 68 1 72 31 69 1 73 33 70 1 74 33 71 1 75 37 72 1 76 38 73 1 77 39 74 1 78 39 75 1 79 40 76 1 80 41 77 1 81 41 78 1 82 42 79 1 83 42 80 1 84 43 81 1 85 43 82 1 86 44 83 1 87 44 84 1 88 45 85 1 89 45 86 1 @SUBSTRUCTURE 1 noname 1