@MOLECULE DB04651 67 71 1 SMALL USER_CHARGES @ATOM 1 S1 11.9612 -3.1278 8.6219 S.3 1 noname -0.1551 2 C1 11.9470 -2.7993 6.8178 C.3 1 noname 0.0222 3 C2 13.6908 -3.6957 8.8437 C.3 1 noname 0.0111 4 C3 13.3555 -2.1550 6.7264 C.3 1 noname 0.0438 5 C4 10.7194 -1.9779 6.4186 C.3 1 noname -0.0397 6 C5 14.3458 -2.9507 7.6427 C.3 1 noname 0.0413 7 N1 13.3583 -0.7748 7.2115 N.3 1 noname -0.0687 8 C6 10.6738 -1.8117 4.9042 C.3 1 noname -0.0521 9 N2 15.2738 -1.9578 8.1527 N.3 1 noname -0.0689 10 C7 14.6670 -0.6589 7.8445 C.2 1 noname -0.0375 11 C8 9.3984 -1.0603 4.5603 C.3 1 noname -0.0510 12 O1 15.2152 0.4354 8.0984 O.2 1 noname -0.2929 13 C9 9.4113 -0.8358 3.0556 C.3 1 noname -0.0286 14 C10 8.1262 -0.1132 2.6819 C.3 1 noname 0.0625 15 O2 8.1146 0.1072 1.2754 O.3 1 noname -0.1535 16 P1 6.7692 0.8512 0.8652 P 1 noname 0.0194 17 O3 6.7805 1.0619 -0.5881 O.2 1 noname -0.1953 18 O4 6.7069 2.2372 1.6407 O.3 1 noname -0.1516 19 O5 5.5305 -0.0571 1.2742 O.3 1 noname -0.1636 20 C11 5.4936 2.8910 1.2949 C.3 1 noname 0.0915 21 C12 5.4334 4.2303 2.0141 C.3 1 noname 0.1130 22 O6 6.5528 5.0266 1.6429 O.3 1 noname -0.3483 23 C13 4.1670 4.9777 1.6007 C.3 1 noname 0.1127 24 C14 6.1030 6.3442 1.9396 C.3 1 noname 0.1590 25 O7 3.2230 4.9258 2.6631 O.3 1 noname -0.3873 26 C15 4.6817 6.3910 1.3501 C.3 1 noname 0.1258 27 N3 7.0777 7.3032 1.5003 N.3 1 noname 0.0257 28 O8 3.9093 7.3968 1.9914 O.3 1 noname -0.3857 29 C16 8.3454 7.3386 1.9257 C.2 1 noname 0.1238 30 C17 6.9312 8.3125 0.5967 C.2 1 noname -0.0362 31 N4 9.0207 6.5563 2.8411 N.2 1 noname -0.2441 32 C18 8.9770 8.3696 1.2317 C.2 1 noname 0.0254 33 N5 8.0890 8.9721 0.4242 N.2 1 noname -0.2172 34 C19 10.3479 6.7844 3.0631 C.2 1 noname 0.0503 35 C20 10.3436 8.6004 1.4547 C.2 1 noname 0.0729 36 N6 10.9748 7.7888 2.3670 N.2 1 noname -0.2575 37 N7 11.0039 9.5696 0.8065 N.3 1 noname -0.1031 38 H1 11.8254 -3.5083 5.9989 H 1 noname 0.0433 39 H2 14.1282 -3.2755 9.7493 H 1 noname 0.0397 40 H3 13.7824 -4.7623 8.6384 H 1 noname 0.0397 41 H4 13.6475 -2.1129 5.6771 H 1 noname 0.0498 42 H5 9.8445 -2.5671 6.6937 H 1 noname 0.0278 43 H6 10.8588 -0.9812 6.8372 H 1 noname 0.0278 44 H7 14.8687 -3.7115 7.0632 H 1 noname 0.0495 45 H8 12.6351 -0.0746 7.1296 H 1 noname 0.1327 46 H9 11.5093 -1.1698 4.6250 H 1 noname 0.0267 47 H10 10.5847 -2.8088 4.4730 H 1 noname 0.0267 48 H11 16.1516 -2.1328 8.6206 H 1 noname 0.1327 49 H12 8.5617 -1.7224 4.7830 H 1 noname 0.0267 50 H13 9.4603 -0.0814 5.0357 H 1 noname 0.0267 51 H14 10.2359 -0.1566 2.8394 H 1 noname 0.0290 52 H15 9.3761 -1.8179 2.5841 H 1 noname 0.0290 53 H16 7.2912 -0.7842 2.8835 H 1 noname 0.0576 54 H17 8.1516 0.8770 3.1367 H 1 noname 0.0576 55 H18 5.4690 -0.1022 2.2312 H 1 noname 0.2283 56 H19 5.5574 3.0852 0.2243 H 1 noname 0.0605 57 H20 4.6959 2.2606 1.6879 H 1 noname 0.0605 58 H21 5.4956 4.0838 3.0924 H 1 noname 0.0657 59 H22 3.5988 4.5609 0.7691 H 1 noname 0.0657 60 H23 6.1003 6.5940 3.0006 H 1 noname 0.0853 61 H24 3.0326 4.0096 2.8775 H 1 noname 0.2106 62 H25 4.5876 6.7094 0.3119 H 1 noname 0.0674 63 H26 3.9841 7.2993 2.9435 H 1 noname 0.2107 64 H27 6.0054 8.5607 0.0777 H 1 noname 0.1016 65 H28 10.8966 6.1764 3.7823 H 1 noname 0.1062 66 H29 11.9757 9.4424 0.5622 H 1 noname 0.1258 67 H30 10.5299 10.4274 0.5622 H 1 noname 0.1258 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 4 6 1 8 5 8 1 9 6 9 1 10 7 10 1 11 8 11 1 12 9 10 1 13 10 12 2 14 11 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 2 19 16 18 1 20 16 19 1 21 18 20 1 22 21 20 1 23 21 22 1 24 21 23 1 25 22 24 1 26 23 25 1 27 23 26 1 28 24 27 1 29 24 26 1 30 26 28 1 31 27 29 1 32 27 30 1 33 29 31 2 34 29 32 1 35 30 33 2 36 31 34 1 37 32 35 2 38 32 33 1 39 34 36 2 40 35 37 1 41 35 36 1 42 2 38 1 43 3 39 1 44 3 40 1 45 4 41 1 46 5 42 1 47 5 43 1 48 6 44 1 49 7 45 1 50 8 46 1 51 8 47 1 52 9 48 1 53 11 49 1 54 11 50 1 55 13 51 1 56 13 52 1 57 14 53 1 58 14 54 1 59 19 55 1 60 20 56 1 61 20 57 1 62 21 58 1 63 23 59 1 64 24 60 1 65 25 61 1 66 26 62 1 67 28 63 1 68 30 64 1 69 34 65 1 70 37 66 1 71 37 67 1 @SUBSTRUCTURE 1 noname 1