@MOLECULE DB02319 82 86 1 SMALL USER_CHARGES @ATOM 1 P1 11.5993 4.5731 3.6048 P 1 noname 0.0671 2 O1 12.3893 5.1273 4.7043 O.2 1 noname -0.1856 3 O2 10.0512 4.3888 3.9601 O.3 1 noname -0.0270 4 O3 12.1682 3.1161 3.2814 O.3 1 noname -0.1456 5 O4 11.8168 5.4416 2.3020 O.3 1 noname -0.1575 6 P2 9.2254 5.6020 4.6062 P 1 noname 0.0671 7 C1 11.4212 2.6002 2.1819 C.3 1 noname 0.0915 8 O5 8.0415 5.0108 5.2596 O.2 1 noname -0.1856 9 O6 8.6515 6.6761 3.5735 O.3 1 noname -0.1456 10 O7 10.0767 6.3160 5.7308 O.3 1 noname -0.1575 11 C2 12.1192 1.3636 1.6649 C.3 1 noname 0.1130 12 C3 9.4103 6.9504 2.4076 C.3 1 noname 0.0915 13 O8 12.2742 0.4782 2.7632 O.3 1 noname -0.3482 14 C4 11.2615 0.6625 0.6095 C.3 1 noname 0.1140 15 C5 8.7149 8.0095 1.5295 C.3 1 noname 0.1127 16 C6 12.4478 -0.7730 2.1327 C.3 1 noname 0.1603 17 O9 11.8080 0.8964 -0.6860 O.3 1 noname -0.3873 18 C7 11.3315 -0.7945 1.0675 C.3 1 noname 0.1449 19 O10 9.4701 8.2971 0.3793 O.3 1 noname -0.3513 20 C8 7.3570 7.5809 1.0181 C.3 1 noname 0.1124 21 N1 12.4910 -1.7837 3.1496 N.3 1 noname 0.0257 22 O11 11.6403 -1.7224 0.0383 O.3 1 noname -0.1471 23 C9 8.6360 9.1527 -0.3326 C.3 1 noname 0.1454 24 O12 6.3718 7.8562 2.0030 O.3 1 noname -0.3873 25 C10 7.2305 8.5818 -0.1187 C.3 1 noname 0.1226 26 C11 13.4059 -1.8048 4.1461 C.2 1 noname 0.1238 27 C12 11.6754 -2.8492 3.3265 C.2 1 noname -0.0362 28 P3 10.5619 -1.6500 -1.0587 P 1 noname 0.0169 29 N2 8.9630 9.0955 -1.7029 N.3 1 noname -0.1142 30 O13 6.3488 9.6262 0.2661 O.3 1 noname -0.3860 31 N3 14.4444 -0.9672 4.4371 N.2 1 noname -0.2441 32 C13 13.0938 -2.9209 4.9284 C.2 1 noname 0.0254 33 N4 12.0405 -3.5548 4.4171 N.2 1 noname -0.2172 34 O14 10.8752 -2.5911 -2.1026 O.2 1 noname -0.1962 35 O15 9.1889 -1.9943 -0.4522 O.3 1 noname -0.1643 36 O16 10.5215 -0.2269 -1.6457 O.3 1 noname -0.1643 37 C14 10.2096 9.4619 -1.8700 C.2 1 noname -0.0832 38 C15 8.1175 9.9629 -2.4245 C.3 1 noname 0.1393 39 C16 15.2207 -1.2166 5.5403 C.2 1 noname 0.0503 40 C17 13.8936 -3.1764 6.0664 C.2 1 noname 0.0729 41 C18 10.7383 9.4844 -3.0902 C.2 1 noname 0.0148 42 O17 8.4207 11.3085 -2.0873 O.3 1 noname -0.3751 43 C19 8.4563 9.7091 -3.9826 C.3 1 noname 0.0982 44 N5 14.9226 -2.3080 6.3189 N.2 1 noname -0.2575 45 N6 13.6546 -4.2254 6.8653 N.3 1 noname -0.1031 46 C20 12.0039 9.8564 -3.2599 C.2 1 noname 0.0047 47 C21 9.9459 9.1087 -4.2198 C.3 1 noname 0.0074 48 O18 8.3161 10.9255 -4.7017 O.3 1 noname -0.3885 49 O19 12.5535 10.7243 -2.4309 O.3 1 noname -0.2626 50 N7 12.6862 9.3748 -4.2232 N.2 1 noname -0.2389 51 H1 11.9427 4.8611 1.5478 H 1 noname 0.2283 52 H2 10.4574 2.2960 2.5902 H 1 noname 0.0605 53 H3 11.4674 3.3621 1.4037 H 1 noname 0.0605 54 H4 10.4957 5.6530 6.2844 H 1 noname 0.2283 55 H5 13.1051 1.6099 1.2707 H 1 noname 0.0657 56 H6 10.3429 7.3791 2.7745 H 1 noname 0.0605 57 H7 9.4227 6.0116 1.8538 H 1 noname 0.0605 58 H8 10.2439 1.0229 0.4590 H 1 noname 0.0658 59 H9 8.6444 8.9204 2.1239 H 1 noname 0.0657 60 H10 13.4231 -0.9444 1.6773 H 1 noname 0.0853 61 H11 11.9884 0.0561 -1.1137 H 1 noname 0.2106 62 H12 10.3612 -1.1887 1.3697 H 1 noname 0.0688 63 H13 7.2045 6.5248 0.7955 H 1 noname 0.0657 64 H14 8.8058 10.1841 -0.0235 H 1 noname 0.0812 65 H15 6.7544 7.7493 2.8770 H 1 noname 0.2106 66 H16 6.7832 8.1590 -1.0183 H 1 noname 0.0671 67 H17 10.8374 -3.1046 2.6779 H 1 noname 0.1016 68 H18 6.3084 9.6742 1.2241 H 1 noname 0.2107 69 H19 9.2493 -1.9792 0.5057 H 1 noname 0.2283 70 H20 10.5033 0.4137 -0.9310 H 1 noname 0.2283 71 H21 10.8024 9.7458 -1.0005 H 1 noname 0.0757 72 H22 7.0945 9.8086 -2.0812 H 1 noname 0.0808 73 H23 16.0554 -0.5625 5.7925 H 1 noname 0.1062 74 H24 8.4418 11.4021 -1.1321 H 1 noname 0.2123 75 H25 7.7032 9.0610 -4.4309 H 1 noname 0.0645 76 H26 12.7117 -4.4264 7.1663 H 1 noname 0.1258 77 H27 14.4174 -4.8150 7.1663 H 1 noname 0.1258 78 H28 10.4056 9.6124 -5.0701 H 1 noname 0.0346 79 H29 9.9042 8.0200 -4.1887 H 1 noname 0.0346 80 H30 8.2321 11.6550 -4.0833 H 1 noname 0.2106 81 H31 12.3826 10.4544 -1.5256 H 1 noname 0.2199 82 H32 12.6585 8.3659 -4.1840 H 1 noname 0.1898 @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 22 28 1 29 23 29 1 30 23 25 1 31 25 30 1 32 26 31 2 33 26 32 1 34 27 33 2 35 28 34 2 36 28 35 1 37 28 36 1 38 29 37 1 39 29 38 1 40 31 39 1 41 32 40 2 42 32 33 1 43 37 41 2 44 38 42 1 45 38 43 1 46 39 44 2 47 40 45 1 48 40 44 1 49 41 46 1 50 41 47 1 51 43 48 1 52 43 47 1 53 46 49 1 54 46 50 2 55 5 51 1 56 7 52 1 57 7 53 1 58 10 54 1 59 11 55 1 60 12 56 1 61 12 57 1 62 14 58 1 63 15 59 1 64 16 60 1 65 17 61 1 66 18 62 1 67 20 63 1 68 23 64 1 69 24 65 1 70 25 66 1 71 27 67 1 72 30 68 1 73 35 69 1 74 36 70 1 75 37 71 1 76 38 72 1 77 39 73 1 78 42 74 1 79 43 75 1 80 45 76 1 81 45 77 1 82 47 78 1 83 47 79 1 84 48 80 1 85 49 81 1 86 50 82 1 @SUBSTRUCTURE 1 noname 1