REMARK Name = BDB052948 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.143 1.246 1.926 0.00 0.00 +0.127 C ATOM 2 N LIG 1 -0.874 2.511 2.178 0.00 0.00 -0.304 N ATOM 3 H LIG 1 -0.494 3.025 2.966 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.199 2.857 2.060 0.00 0.00 +0.245 C ATOM 5 O LIG 1 -2.674 3.656 2.866 0.00 0.00 -0.270 OA ATOM 6 C LIG 1 -3.068 2.356 0.976 0.00 0.00 +0.039 A ATOM 7 C LIG 1 -2.589 2.229 -0.327 0.00 0.00 +0.037 A ATOM 8 C LIG 1 -3.417 1.742 -1.343 0.00 0.00 +0.052 A ATOM 9 C LIG 1 -4.751 1.446 -1.075 0.00 0.00 +0.037 A ATOM 10 C LIG 1 -5.248 1.645 0.215 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -6.679 1.411 0.475 0.00 0.00 +0.245 C ATOM 12 O LIG 1 -7.420 2.360 0.696 0.00 0.00 -0.270 OA ATOM 13 N LIG 1 -7.165 0.128 0.454 0.00 0.00 -0.301 N ATOM 14 H LIG 1 -8.144 0.092 0.701 0.00 0.00 +0.150 HD ATOM 15 C LIG 1 -6.386 -1.092 0.639 0.00 0.00 +0.134 C ATOM 16 C LIG 1 -5.693 -1.114 1.996 0.00 0.00 -0.022 A ATOM 17 C LIG 1 -4.323 -1.420 2.070 0.00 0.00 +0.011 A ATOM 18 C LIG 1 -3.629 -1.328 3.283 0.00 0.00 -0.022 A ATOM 19 C LIG 1 -4.324 -0.951 4.438 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -5.690 -0.684 4.389 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -2.144 -1.553 3.340 0.00 0.00 +0.195 C ATOM 22 O LIG 1 -1.471 -0.303 3.218 0.00 0.00 -0.373 OA ATOM 23 C LIG 1 -6.369 -0.763 3.176 0.00 0.00 +0.006 A ATOM 24 C LIG 1 -4.419 2.103 1.243 0.00 0.00 +0.026 A ATOM 25 C LIG 1 -0.982 -0.047 1.898 0.00 0.00 +0.185 C ENDROOT BRANCH 15 26 ATOM 26 C LIG 1 -7.217 -2.339 0.374 0.00 0.00 -0.023 A ATOM 27 C LIG 1 -8.449 -2.563 1.013 0.00 0.00 +0.006 A ATOM 28 C LIG 1 -9.185 -3.723 0.760 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -8.704 -4.680 -0.129 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -7.482 -4.479 -0.765 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -6.744 -3.320 -0.515 0.00 0.00 +0.006 A ENDBRANCH 15 26 BRANCH 8 32 ATOM 32 N LIG 1 -2.903 1.464 -2.660 0.00 0.00 -0.211 N ATOM 33 C LIG 1 -2.200 2.594 -3.321 0.00 0.00 +0.157 C BRANCH 32 34 ATOM 34 S LIG 1 -2.095 -0.041 -2.828 0.00 0.00 +0.042 S ATOM 35 O LIG 1 -1.402 -0.043 -4.099 0.00 0.00 -0.155 OA ATOM 36 O LIG 1 -1.386 -0.358 -1.600 0.00 0.00 -0.155 OA ATOM 37 C LIG 1 -3.470 -1.161 -2.989 0.00 0.00 +0.218 C ENDBRANCH 32 34 ENDBRANCH 8 32 BRANCH 1 38 ATOM 38 C LIG 1 0.905 1.304 0.776 0.00 0.00 +0.138 C BRANCH 38 39 ATOM 39 O LIG 1 0.340 1.387 -0.526 0.00 0.00 -0.390 OA ATOM 40 H LIG 1 -0.157 0.561 -0.708 0.00 0.00 +0.210 HD ENDBRANCH 38 39 BRANCH 38 41 ATOM 41 C LIG 1 1.899 2.470 0.947 0.00 0.00 +0.046 C BRANCH 41 42 ATOM 42 C LIG 1 2.983 2.510 -0.159 0.00 0.00 +0.080 C BRANCH 42 45 ATOM 43 N LIG 1 3.994 0.712 -1.460 0.00 0.00 -0.296 N ATOM 44 H LIG 1 4.084 1.382 -2.212 0.00 0.00 +0.150 HD ATOM 45 C LIG 1 3.720 1.173 -0.198 0.00 0.00 +0.218 C ATOM 46 O LIG 1 3.992 0.530 0.815 0.00 0.00 -0.275 OA BRANCH 43 47 ATOM 47 C LIG 1 4.698 -0.532 -1.641 0.00 0.00 +0.218 C BRANCH 47 48 ATOM 48 C LIG 1 6.223 -0.264 -1.754 0.00 0.00 +0.244 C ATOM 49 N LIG 1 7.018 -1.360 -1.478 0.00 0.00 -0.309 N ATOM 50 H LIG 1 6.590 -2.200 -1.113 0.00 0.00 +0.149 HD ATOM 51 O LIG 1 6.685 0.827 -2.091 0.00 0.00 -0.273 OA BRANCH 49 52 ATOM 52 C LIG 1 8.458 -1.270 -1.420 0.00 0.00 +0.139 C BRANCH 52 53 ATOM 53 C LIG 1 8.931 -1.249 0.011 0.00 0.00 -0.030 A ATOM 54 C LIG 1 8.797 -0.084 0.781 0.00 0.00 +0.005 A ATOM 55 C LIG 1 9.211 -0.063 2.114 0.00 0.00 +0.000 A ATOM 56 C LIG 1 9.762 -1.206 2.689 0.00 0.00 +0.000 A ATOM 57 C LIG 1 9.896 -2.371 1.936 0.00 0.00 +0.000 A ATOM 58 C LIG 1 9.480 -2.394 0.603 0.00 0.00 +0.005 A ENDBRANCH 52 53 ENDBRANCH 49 52 ENDBRANCH 47 48 BRANCH 47 59 ATOM 59 S LIG 1 4.130 -1.320 -3.187 0.00 0.00 -0.126 S BRANCH 59 61 ATOM 60 C LIG 1 1.937 -2.203 -1.689 0.00 0.00 +0.019 C ATOM 61 C LIG 1 2.313 -1.374 -2.913 0.00 0.00 +0.043 C ATOM 62 C LIG 1 1.675 -1.964 -4.170 0.00 0.00 +0.019 C ENDBRANCH 59 61 ENDBRANCH 47 59 ENDBRANCH 43 47 ENDBRANCH 42 45 BRANCH 42 63 ATOM 63 C LIG 1 3.940 3.718 0.011 0.00 0.00 -0.005 C ATOM 64 C LIG 1 4.802 3.949 -1.235 0.00 0.00 +0.008 C ATOM 65 C LIG 1 4.840 3.639 1.248 0.00 0.00 +0.008 C ENDBRANCH 42 63 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 1 38 TORSDOF 15