@MOLECULE DB03182 89 91 1 SMALL USER_CHARGES @ATOM 1 P1 8.4606 -5.0587 -2.6986 P 1 noname 0.0666 2 O1 8.4194 -6.4722 -3.1131 O.2 1 noname -0.1857 3 O2 8.9561 -4.1901 -3.9763 O.3 1 noname -0.0271 4 O3 6.9721 -4.7091 -2.2619 O.3 1 noname -0.1470 5 O4 9.3960 -4.8825 -1.4311 O.3 1 noname -0.1576 6 P2 9.8867 -2.9154 -3.7528 P 1 noname 0.0671 7 C1 6.4980 -3.3534 -2.3540 C.3 1 noname 0.0705 8 O5 10.6060 -2.6802 -5.0078 O.2 1 noname -0.1856 9 O6 8.9526 -1.6469 -3.4767 O.3 1 noname -0.1456 10 O7 10.9698 -3.1995 -2.6053 O.3 1 noname -0.1575 11 C2 6.1545 -2.8033 -3.7696 C.3 1 noname 0.0229 12 C3 9.2877 -0.9246 -2.3104 C.3 1 noname 0.0915 13 C4 5.1172 -3.4698 -4.7105 C.3 1 noname 0.1249 14 C5 5.8700 -1.3027 -3.6784 C.3 1 noname -0.0547 15 C6 7.4602 -2.9587 -4.5517 C.3 1 noname -0.0547 16 C7 8.0726 -0.0578 -2.0121 C.3 1 noname 0.1143 17 O8 5.2580 -2.8142 -5.9830 O.3 1 noname -0.3838 18 C8 5.0139 -4.9308 -4.8690 C.2 1 noname 0.0326 19 O9 7.3219 -0.6162 -0.9468 O.3 1 noname -0.3482 20 C9 8.5501 1.3505 -1.6411 C.3 1 noname 0.1318 21 O10 3.9188 -5.3120 -5.5311 O.3 1 noname -0.2575 22 N1 5.8611 -5.8214 -4.4752 N.2 1 noname -0.2205 23 C10 6.6772 0.5161 -0.3787 C.3 1 noname 0.1590 24 O11 8.2234 2.3531 -2.6298 O.3 1 noname -0.1482 25 C11 7.8139 1.5591 -0.3115 C.3 1 noname 0.1271 26 C12 5.8017 -7.1994 -4.5581 C.3 1 noname 0.0491 27 N2 6.0041 0.0843 0.8169 N.3 1 noname 0.0257 28 P3 8.9271 2.2151 -4.0634 P 1 noname 0.0165 29 O12 7.3265 2.8816 -0.1250 O.3 1 noname -0.3856 30 C13 6.9859 -7.7124 -5.3800 C.3 1 noname 0.0312 31 C14 4.9917 -0.8031 0.8330 C.2 1 noname 0.1238 32 C15 6.2591 0.4154 2.1084 C.2 1 noname -0.0362 33 O13 8.7168 3.4463 -4.8299 O.2 1 noname -0.1963 34 O14 10.4769 1.9271 -3.9060 O.3 1 noname -0.1643 35 O15 8.2707 0.9991 -4.8432 O.3 1 noname -0.1643 36 C16 6.9244 -9.1385 -5.4659 C.2 1 noname 0.0179 37 N3 4.3352 -1.4538 -0.1758 N.2 1 noname -0.2441 38 C17 4.6717 -1.0216 2.1695 C.2 1 noname 0.0254 39 N4 5.4486 -0.2593 2.9469 N.2 1 noname -0.2172 40 O16 7.8519 -9.8001 -6.1326 O.3 1 noname -0.2652 41 N5 5.9738 -9.7709 -4.8985 N.2 1 noname -0.2312 42 C18 3.3439 -2.3533 0.0975 C.2 1 noname 0.0503 43 C19 3.6569 -1.9553 2.4520 C.2 1 noname 0.0729 44 C20 5.9147 -11.1422 -4.9810 C.3 1 noname 0.0448 45 N6 3.0311 -2.5849 1.4097 N.2 1 noname -0.2575 46 N7 3.3066 -2.2334 3.7179 N.3 1 noname -0.1031 47 C21 4.6866 -11.6464 -4.2204 C.3 1 noname 0.0079 48 C22 4.6209 -13.1722 -4.3123 C.3 1 noname 0.1868 49 F1 3.5204 -13.6241 -3.6307 F 1 noname -0.2360 50 C23 5.8273 -13.7476 -3.7249 C.2 1 noname 0.1528 51 O17 6.5834 -14.4589 -4.4211 O.2 1 noname -0.2432 52 O18 6.1262 -13.5114 -2.4297 O.3 1 noname -0.2090 53 H1 9.6445 -5.7464 -1.0942 H 1 noname 0.2283 54 H2 5.5638 -3.3751 -1.7928 H 1 noname 0.0583 55 H3 7.3405 -2.7670 -1.9875 H 1 noname 0.0583 56 H4 11.0759 -4.1470 -2.4929 H 1 noname 0.2283 57 H5 9.3994 -1.6595 -1.5132 H 1 noname 0.0605 58 H6 10.1238 -0.2781 -2.5768 H 1 noname 0.0605 59 H7 4.1322 -3.3427 -4.2612 H 1 noname 0.0697 60 H8 5.8139 -1.0066 -2.6309 H 1 noname 0.0238 61 H9 6.6712 -0.7506 -4.1697 H 1 noname 0.0238 62 H10 4.9224 -1.0820 -4.1697 H 1 noname 0.0238 63 H11 8.2920 -3.0577 -3.8542 H 1 noname 0.0238 64 H12 7.4043 -3.8483 -5.1791 H 1 noname 0.0238 65 H13 7.6147 -2.0808 -5.1791 H 1 noname 0.0238 66 H14 7.3776 -0.0452 -2.8517 H 1 noname 0.0657 67 H15 5.3347 -3.4740 -6.6762 H 1 noname 0.2111 68 H16 9.6311 1.4889 -1.6199 H 1 noname 0.0671 69 H17 3.2325 -5.5509 -4.9037 H 1 noname 0.2196 70 H18 5.8191 0.9194 -0.9164 H 1 noname 0.0853 71 H19 8.4580 1.5077 0.5663 H 1 noname 0.0674 72 H20 5.9158 -7.5488 -3.5320 H 1 noname 0.0520 73 H21 4.8834 -7.4095 -5.1065 H 1 noname 0.0520 74 H22 7.2578 3.0679 0.8142 H 1 noname 0.2107 75 H23 6.8665 -7.3519 -6.4017 H 1 noname 0.0372 76 H24 7.8989 -7.4912 -4.8272 H 1 noname 0.0372 77 H25 7.0164 1.1302 2.4303 H 1 noname 0.1016 78 H26 10.7016 1.8854 -2.9736 H 1 noname 0.2283 79 H27 7.9270 0.3624 -4.2122 H 1 noname 0.2283 80 H28 8.4488 -10.2260 -5.5130 H 1 noname 0.2195 81 H29 2.8191 -2.8698 -0.7061 H 1 noname 0.1062 82 H30 5.7772 -11.3534 -6.0415 H 1 noname 0.0516 83 H31 6.8096 -11.4927 -4.4670 H 1 noname 0.0516 84 H32 4.0178 -2.3380 4.4274 H 1 noname 0.1258 85 H33 2.3318 -2.3380 3.9608 H 1 noname 0.1258 86 H34 4.8443 -11.4009 -3.1702 H 1 noname 0.0320 87 H35 3.8119 -11.2616 -4.7447 H 1 noname 0.0320 88 H36 4.4925 -13.5446 -5.3286 H 1 noname 0.0772 89 H37 6.2326 -14.3466 -1.9684 H 1 noname 0.2214 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 4 7 1 7 6 8 2 8 6 9 1 9 6 10 1 10 7 11 1 11 9 12 1 12 11 13 1 13 11 14 1 14 11 15 1 15 16 12 1 16 13 17 1 17 13 18 1 18 16 19 1 19 16 20 1 20 18 21 1 21 18 22 2 22 19 23 1 23 20 24 1 24 20 25 1 25 22 26 1 26 23 27 1 27 23 25 1 28 24 28 1 29 25 29 1 30 26 30 1 31 27 31 1 32 27 32 1 33 28 33 2 34 28 34 1 35 28 35 1 36 30 36 1 37 31 37 2 38 31 38 1 39 32 39 2 40 36 40 1 41 36 41 2 42 37 42 1 43 38 43 2 44 38 39 1 45 41 44 1 46 42 45 2 47 43 46 1 48 43 45 1 49 44 47 1 50 47 48 1 51 48 49 1 52 48 50 1 53 50 51 2 54 50 52 1 55 5 53 1 56 7 54 1 57 7 55 1 58 10 56 1 59 12 57 1 60 12 58 1 61 13 59 1 62 14 60 1 63 14 61 1 64 14 62 1 65 15 63 1 66 15 64 1 67 15 65 1 68 16 66 1 69 17 67 1 70 20 68 1 71 21 69 1 72 23 70 1 73 25 71 1 74 26 72 1 75 26 73 1 76 29 74 1 77 30 75 1 78 30 76 1 79 32 77 1 80 34 78 1 81 35 79 1 82 40 80 1 83 42 81 1 84 44 82 1 85 44 83 1 86 46 84 1 87 46 85 1 88 47 86 1 89 47 87 1 90 48 88 1 91 52 89 1 @SUBSTRUCTURE 1 noname 1