@MOLECULE DB01649 81 86 1 SMALL USER_CHARGES @ATOM 1 P1 0.5908 -5.2161 3.0666 P 1 noname 0.1093 2 O1 -0.3622 -6.3265 3.2310 O.2 1 noname -0.1763 3 O2 1.0178 -4.7438 4.5461 O.3 1 noname -0.0200 4 O3 1.7867 -5.7814 2.1686 O.3 1 noname -0.0200 5 O4 -0.1519 -4.1033 2.2171 O.3 1 noname -0.1517 6 P2 1.2819 -3.1978 4.9123 P 1 noname 0.0686 7 P3 3.1519 -4.9652 2.1137 P 1 noname 0.0686 8 O5 1.0165 -3.0092 6.3429 O.2 1 noname -0.1855 9 O6 2.8292 -2.9135 4.5792 O.3 1 noname -0.1455 10 O7 0.2478 -2.3072 4.1053 O.3 1 noname -0.1575 11 O8 3.9401 -5.2817 3.3131 O.2 1 noname -0.1855 12 O9 2.9521 -3.3911 2.0471 O.3 1 noname -0.1455 13 O10 3.9589 -5.4660 0.8439 O.3 1 noname -0.1575 14 C1 3.5188 -1.7145 4.9991 C.3 1 noname 0.0917 15 C2 2.3879 -2.8401 0.8699 C.3 1 noname 0.0915 16 C3 4.8513 -1.4563 4.2125 C.3 1 noname 0.1173 17 C4 2.4677 -1.3072 0.9835 C.3 1 noname 0.1130 18 O11 4.8636 -1.8327 2.8219 O.3 1 noname -0.3196 19 C5 5.2831 0.0241 4.2255 C.3 1 noname 0.1174 20 O12 2.2369 -0.7618 -0.3013 O.3 1 noname -0.3483 21 C6 1.3842 -0.6623 1.8479 C.3 1 noname 0.1127 22 C7 6.0285 -1.2146 2.2634 C.3 1 noname 0.1759 23 O13 6.1446 0.3294 5.3241 O.3 1 noname -0.3871 24 C8 5.9676 0.2066 2.8612 C.3 1 noname 0.1595 25 C9 1.8853 0.6128 -0.0578 C.3 1 noname 0.1590 26 O14 1.7867 -0.4849 3.1803 O.3 1 noname -0.3873 27 C10 1.1992 0.7352 1.2919 C.3 1 noname 0.1258 28 N1 6.1461 -1.3671 0.8192 N.2 1 noname 0.0037 29 O15 7.2768 0.7632 2.9121 O.3 1 noname -0.3813 30 N2 1.0856 1.1548 -1.0965 N.3 1 noname 0.0257 31 O16 1.8496 1.7604 2.0512 O.3 1 noname -0.3857 32 C11 6.4084 -2.5192 0.1595 C.2 1 noname 0.2186 33 C12 6.0541 -0.4050 -0.1389 C.2 1 noname 0.1463 34 C13 1.3229 2.3367 -1.6692 C.2 1 noname 0.1238 35 C14 0.0703 0.5641 -1.7701 C.2 1 noname -0.0362 36 N3 6.6304 -3.7924 0.6131 N.3 1 noname 0.1280 37 C15 6.4431 -2.2143 -1.2086 C.2 1 noname 0.0275 38 N4 6.2345 -0.9071 -1.3773 N.3 1 noname 0.0452 39 N5 2.2370 3.3067 -1.3211 N.2 1 noname -0.2441 40 C16 0.4427 2.4421 -2.7316 C.2 1 noname 0.0254 41 N6 -0.3214 1.3380 -2.8046 N.2 1 noname -0.2172 42 C17 6.8756 -4.8018 -0.2839 C.2 1 noname -0.0299 43 C18 6.6800 -3.2535 -2.1347 C.2 1 noname 0.1351 44 C19 6.2082 -0.1988 -2.5962 C.3 1 noname -0.0366 45 C20 2.3212 4.4297 -2.0874 C.2 1 noname 0.0503 46 C21 0.5197 3.6151 -3.5015 C.2 1 noname 0.0729 47 N7 6.8856 -4.5100 -1.6254 N.2 1 noname -0.1547 48 N8 7.1016 -6.0518 0.1426 N.3 1 noname -0.1306 49 O17 6.7012 -3.0375 -3.3657 O.2 1 noname -0.2473 50 N9 1.4732 4.5443 -3.1660 N.2 1 noname -0.2575 51 N10 -0.3121 3.8205 -4.5318 N.3 1 noname -0.1031 52 H1 -0.5712 -3.4751 2.8096 H 1 noname 0.2283 53 H2 -0.3100 -1.8268 4.7216 H 1 noname 0.2283 54 H3 3.9684 -6.4258 0.8289 H 1 noname 0.2283 55 H4 2.8310 -0.9059 4.7518 H 1 noname 0.0605 56 H5 3.7845 -1.9051 6.0389 H 1 noname 0.0605 57 H6 3.0355 -3.1603 0.0536 H 1 noname 0.0605 58 H7 1.3381 -3.1332 0.8798 H 1 noname 0.0605 59 H8 5.5624 -2.1334 4.6857 H 1 noname 0.0659 60 H9 3.4598 -1.0633 1.3635 H 1 noname 0.0657 61 H10 4.4831 0.7369 4.4255 H 1 noname 0.0659 62 H11 0.4988 -1.2952 1.9076 H 1 noname 0.0657 63 H12 6.9456 -1.7532 2.5018 H 1 noname 0.1331 64 H13 6.4568 -0.4865 5.7222 H 1 noname 0.2106 65 H14 5.4677 0.9701 2.2651 H 1 noname 0.0724 66 H15 2.8079 1.1906 -0.1130 H 1 noname 0.0853 67 H16 1.9116 -1.3423 3.5937 H 1 noname 0.2106 68 H17 0.1628 1.0720 1.3155 H 1 noname 0.0674 69 H18 7.5413 0.8756 3.8280 H 1 noname 0.2110 70 H19 1.7379 1.5843 2.9883 H 1 noname 0.2107 71 H20 5.8583 0.6482 0.0627 H 1 noname 0.1459 72 H21 -0.3702 -0.3998 -1.5151 H 1 noname 0.1016 73 H22 6.6133 -3.9861 1.6043 H 1 noname 0.0722 74 H23 6.1902 -0.9048 -3.4264 H 1 noname 0.0438 75 H24 5.3172 0.4280 -2.6330 H 1 noname 0.0438 76 H25 7.0967 0.4280 -2.6714 H 1 noname 0.0438 77 H26 3.0428 5.2101 -1.8458 H 1 noname 0.1062 78 H27 6.3261 -6.6785 0.3034 H 1 noname 0.1257 79 H28 8.0475 -6.3673 0.3034 H 1 noname 0.1257 80 H29 -1.3061 3.8979 -4.3707 H 1 noname 0.1258 81 H30 0.0550 3.8979 -5.4696 H 1 noname 0.1258 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 7 4 1 7 6 8 2 8 6 9 1 9 6 10 1 10 7 11 2 11 7 12 1 12 7 13 1 13 9 14 1 14 12 15 1 15 16 14 1 16 17 15 1 17 16 18 1 18 16 19 1 19 17 20 1 20 17 21 1 21 18 22 1 22 19 23 1 23 19 24 1 24 20 25 1 25 21 26 1 26 21 27 1 27 22 28 1 28 22 24 1 29 24 29 1 30 25 30 1 31 25 27 1 32 27 31 1 33 28 32 1 34 28 33 2 35 30 34 1 36 30 35 1 37 32 36 1 38 32 37 2 39 33 38 1 40 34 39 2 41 34 40 1 42 35 41 2 43 36 42 1 44 37 43 1 45 37 38 1 46 38 44 1 47 39 45 1 48 40 46 2 49 40 41 1 50 42 47 2 51 42 48 1 52 43 49 2 53 43 47 1 54 45 50 2 55 46 51 1 56 46 50 1 57 5 52 1 58 10 53 1 59 13 54 1 60 14 55 1 61 14 56 1 62 15 57 1 63 15 58 1 64 16 59 1 65 17 60 1 66 19 61 1 67 21 62 1 68 22 63 1 69 23 64 1 70 24 65 1 71 25 66 1 72 26 67 1 73 27 68 1 74 29 69 1 75 31 70 1 76 33 71 1 77 35 72 1 78 36 73 1 79 44 74 1 80 44 75 1 81 44 76 1 82 45 77 1 83 48 78 1 84 48 79 1 85 51 80 1 86 51 81 1 @SUBSTRUCTURE 1 noname 1