@MOLECULE DB04071 71 75 1 SMALL USER_CHARGES @ATOM 1 P1 7.7825 7.0391 -2.3696 P 1 noname 0.0671 2 O1 7.5826 8.1694 -3.2804 O.2 1 noname -0.1856 3 O2 6.8513 5.7791 -2.7133 O.3 1 noname -0.0270 4 O3 7.4019 7.5108 -0.9033 O.3 1 noname -0.1456 5 O4 9.3221 6.6520 -2.3381 O.3 1 noname -0.1575 6 P2 6.7663 5.2182 -4.2038 P 1 noname 0.0671 7 C1 7.6358 6.4151 -0.0207 C.3 1 noname 0.0915 8 O5 5.5123 4.4492 -4.3009 O.2 1 noname -0.1856 9 O6 7.9223 4.2038 -4.6353 O.3 1 noname -0.1456 10 O7 6.6699 6.4090 -5.2456 O.3 1 noname -0.1575 11 C2 7.5589 6.9188 1.4081 C.3 1 noname 0.1130 12 C3 9.2160 4.4046 -4.0777 C.3 1 noname 0.0914 13 O8 6.3063 7.5635 1.5596 O.3 1 noname -0.3483 14 C4 7.6163 5.7511 2.3907 C.3 1 noname 0.1127 15 C5 10.1981 3.3646 -4.6004 C.3 1 noname 0.1114 16 C6 6.1140 7.5418 2.9618 C.3 1 noname 0.1590 17 O9 8.8994 5.7032 3.0075 O.3 1 noname -0.3873 18 C7 6.4712 6.0929 3.3485 C.3 1 noname 0.1258 19 O10 11.4923 3.5766 -4.0624 O.3 1 noname -0.3605 20 C8 9.8443 1.9278 -4.2415 C.3 1 noname 0.1114 21 N1 4.8059 8.0602 3.2405 N.3 1 noname 0.0257 22 O11 6.8111 6.0088 4.7248 O.3 1 noname -0.3857 23 C9 12.1874 2.4284 -4.5368 C.3 1 noname 0.1286 24 O12 8.8881 1.4181 -5.1582 O.3 1 noname -0.3874 25 C10 11.1853 1.2657 -4.4690 C.3 1 noname 0.1144 26 C11 4.4004 9.3007 2.8870 C.2 1 noname 0.1238 27 C12 3.7649 7.4563 3.8616 C.2 1 noname -0.0362 28 C13 13.3044 2.1742 -3.6361 C.2 1 noname 0.0296 29 O13 11.2124 0.5620 -5.6845 O.3 1 noname -0.3871 30 N2 5.0494 10.3125 2.2384 N.2 1 noname -0.2441 31 C14 3.0733 9.4074 3.3137 C.2 1 noname 0.0254 32 N3 2.6964 8.2784 3.9121 N.2 1 noname -0.2172 33 N4 14.5970 2.2095 -4.1466 N.2 1 noname -0.2040 34 C15 13.0486 1.8930 -2.2598 C.2 1 noname -0.0024 35 C16 4.3848 11.4860 1.9871 C.2 1 noname 0.0503 36 C17 2.3884 10.6167 3.0535 C.2 1 noname 0.0729 37 C18 15.7071 1.9651 -3.3561 C.2 1 noname 0.0476 38 C19 14.1701 1.6276 -1.4288 C.2 1 noname -0.0243 39 N5 3.0799 11.6020 2.3995 N.2 1 noname -0.2575 40 N6 1.1147 10.7919 3.4313 N.3 1 noname -0.1031 41 C20 16.9892 2.0082 -3.8912 C.2 1 noname 0.0360 42 C21 15.4960 1.6659 -1.9677 C.2 1 noname 0.0120 43 O14 17.2395 2.7651 -4.8540 O.2 1 noname -0.2869 44 N7 17.9569 1.2383 -3.3750 N.3 1 noname -0.0789 45 H1 9.6150 6.5783 -1.4268 H 1 noname 0.2283 46 H2 6.8089 5.7227 -0.1784 H 1 noname 0.0605 47 H3 8.6599 6.0931 -0.2093 H 1 noname 0.0605 48 H4 6.6025 7.2423 -4.7738 H 1 noname 0.2283 49 H5 8.3471 7.6424 1.6158 H 1 noname 0.0657 50 H6 9.5387 5.3788 -4.4449 H 1 noname 0.0605 51 H7 9.0960 4.2382 -3.0071 H 1 noname 0.0605 52 H8 7.5606 4.7421 1.9822 H 1 noname 0.0657 53 H9 10.2298 3.5050 -5.6808 H 1 noname 0.0656 54 H10 6.7069 8.2523 3.5378 H 1 noname 0.0853 55 H11 8.7961 5.7071 3.9619 H 1 noname 0.2106 56 H12 5.6642 5.3606 3.3257 H 1 noname 0.0674 57 H13 9.3694 1.7576 -3.2753 H 1 noname 0.0657 58 H14 6.8748 5.0864 4.9829 H 1 noname 0.2107 59 H15 12.5880 2.6140 -5.5334 H 1 noname 0.0700 60 H16 8.1567 1.0282 -4.6739 H 1 noname 0.2106 61 H17 11.4015 0.4879 -3.7366 H 1 noname 0.0660 62 H18 3.7844 6.4445 4.2666 H 1 noname 0.1016 63 H19 11.2085 -0.3817 -5.5081 H 1 noname 0.2107 64 H20 12.0352 1.8814 -1.8585 H 1 noname 0.0642 65 H21 4.8822 12.3075 1.4715 H 1 noname 0.1062 66 H22 14.0129 1.3941 -0.3758 H 1 noname 0.0624 67 H23 0.7539 11.7244 3.5737 H 1 noname 0.1258 68 H24 0.5155 9.9914 3.5737 H 1 noname 0.1258 69 H25 16.3484 1.4665 -1.3183 H 1 noname 0.0647 70 H26 17.7770 0.2637 -3.1805 H 1 noname 0.1275 71 H27 18.8661 1.6326 -3.1805 H 1 noname 0.1275 @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 11 7 1 11 9 12 1 12 11 13 1 13 11 14 1 14 15 12 1 15 13 16 1 16 14 17 1 17 14 18 1 18 15 19 1 19 15 20 1 20 16 21 1 21 16 18 1 22 18 22 1 23 19 23 1 24 20 24 1 25 20 25 1 26 21 26 1 27 21 27 1 28 23 28 1 29 23 25 1 30 25 29 1 31 26 30 2 32 26 31 1 33 27 32 2 34 28 33 2 35 28 34 1 36 30 35 1 37 31 36 2 38 31 32 1 39 33 37 1 40 34 38 2 41 35 39 2 42 36 40 1 43 36 39 1 44 37 41 1 45 37 42 2 46 38 42 1 47 41 43 2 48 41 44 1 49 5 45 1 50 7 46 1 51 7 47 1 52 10 48 1 53 11 49 1 54 12 50 1 55 12 51 1 56 14 52 1 57 15 53 1 58 16 54 1 59 17 55 1 60 18 56 1 61 20 57 1 62 22 58 1 63 23 59 1 64 24 60 1 65 25 61 1 66 27 62 1 67 29 63 1 68 34 64 1 69 35 65 1 70 38 66 1 71 40 67 1 72 40 68 1 73 42 69 1 74 44 70 1 75 44 71 1 @SUBSTRUCTURE 1 noname 1