REMARK Name = BDB061715 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.791 -0.083 2.873 0.00 0.00 +0.034 A ATOM 2 C LIG 1 -1.845 0.473 1.590 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -0.739 1.128 1.034 0.00 0.00 +0.015 A ATOM 4 C LIG 1 0.446 1.238 1.761 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.506 0.740 3.062 0.00 0.00 +0.015 A ATOM 6 C LIG 1 -0.602 0.079 3.605 0.00 0.00 +0.024 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.587 1.962 1.161 0.00 0.00 +0.244 C ATOM 8 N LIG 1 2.866 1.467 1.279 0.00 0.00 -0.308 N ATOM 9 H LIG 1 3.510 2.092 0.805 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 1.400 3.013 0.556 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 3.252 0.052 1.333 0.00 0.00 +0.076 C ATOM 12 C LIG 1 4.650 -0.112 1.929 0.00 0.00 +0.041 C ATOM 13 C LIG 1 5.753 0.317 0.965 0.00 0.00 +0.107 C ATOM 14 N LIG 1 5.595 -0.382 -0.326 0.00 0.00 -0.330 N ATOM 15 C LIG 1 4.291 -0.156 -0.972 0.00 0.00 +0.107 C ATOM 16 C LIG 1 3.166 -0.610 -0.046 0.00 0.00 +0.041 C BRANCH 14 17 ATOM 17 C LIG 1 6.745 -0.326 -1.138 0.00 0.00 +0.030 A ATOM 18 C LIG 1 7.949 -0.877 -0.658 0.00 0.00 +0.037 A ATOM 19 C LIG 1 9.073 -0.826 -1.462 0.00 0.00 +0.051 A ATOM 20 C LIG 1 10.438 -1.280 -1.209 0.00 0.00 +0.255 C ATOM 21 N LIG 1 11.156 -1.015 -2.345 0.00 0.00 -0.222 N ATOM 22 C LIG 1 10.392 -0.368 -3.279 0.00 0.00 +0.254 C ATOM 23 O LIG 1 10.718 0.056 -4.372 0.00 0.00 -0.270 OA ATOM 24 O LIG 1 10.818 -1.757 -0.156 0.00 0.00 -0.270 OA ATOM 25 C LIG 1 9.046 -0.265 -2.720 0.00 0.00 +0.050 A ATOM 26 C LIG 1 7.896 0.279 -3.244 0.00 0.00 +0.015 A ATOM 27 C LIG 1 6.745 0.239 -2.442 0.00 0.00 +0.024 A BRANCH 21 28 ATOM 28 C LIG 1 12.599 -1.153 -2.470 0.00 0.00 +0.171 C ATOM 29 C LIG 1 13.283 -0.042 -1.665 0.00 0.00 +0.240 C ATOM 30 O LIG 1 12.736 1.014 -1.353 0.00 0.00 -0.273 OA ATOM 31 N LIG 1 14.604 -0.264 -1.345 0.00 0.00 -0.255 N ATOM 32 H LIG 1 15.056 0.468 -0.814 0.00 0.00 +0.158 HD ATOM 33 C LIG 1 15.320 -1.425 -1.490 0.00 0.00 +0.219 C ATOM 34 O LIG 1 16.468 -1.519 -1.065 0.00 0.00 -0.275 OA ATOM 35 C LIG 1 14.646 -2.546 -2.248 0.00 0.00 +0.098 C ATOM 36 C LIG 1 13.137 -2.518 -2.048 0.00 0.00 +0.041 C ENDBRANCH 21 28 ENDBRANCH 14 17 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 37 ATOM 37 N LIG 1 -2.870 -0.726 3.489 0.00 0.00 -0.284 N ATOM 38 H LIG 1 -2.657 -1.298 4.293 0.00 0.00 +0.155 HD BRANCH 37 46 ATOM 39 C LIG 1 -6.084 -0.377 1.859 0.00 0.00 +0.088 A ATOM 40 C LIG 1 -6.836 -1.302 2.583 0.00 0.00 +0.045 A ATOM 41 C LIG 1 -6.144 -1.958 3.589 0.00 0.00 +0.144 A ATOM 42 N LIG 1 -6.999 -2.828 4.208 0.00 0.00 -0.346 N ATOM 43 H LIG 1 -6.735 -3.425 4.979 0.00 0.00 +0.167 HD ATOM 44 C LIG 1 -8.232 -2.765 3.612 0.00 0.00 +0.085 A ATOM 45 N LIG 1 -4.858 -1.795 3.924 0.00 0.00 -0.196 NA ATOM 46 C LIG 1 -4.209 -0.910 3.148 0.00 0.00 +0.222 A ATOM 47 C LIG 1 -8.159 -1.831 2.598 0.00 0.00 +0.031 A ATOM 48 N LIG 1 -4.768 -0.217 2.140 0.00 0.00 -0.213 NA BRANCH 39 52 ATOM 49 N LIG 1 -7.949 1.635 -0.495 0.00 0.00 -0.261 N ATOM 50 N LIG 1 -6.749 1.710 -1.105 0.00 0.00 -0.178 NA ATOM 51 C LIG 1 -5.940 1.010 -0.307 0.00 0.00 +0.144 A ATOM 52 C LIG 1 -6.619 0.427 0.785 0.00 0.00 +0.039 A ATOM 53 C LIG 1 -7.919 0.870 0.643 0.00 0.00 +0.119 A BRANCH 49 56 ATOM 54 N LIG 1 -10.811 0.970 -1.184 0.00 0.00 -0.176 NA ATOM 55 C LIG 1 -9.757 1.386 -2.169 0.00 0.00 +0.141 C ATOM 56 C LIG 1 -9.127 2.314 -1.101 0.00 0.00 +0.105 C ATOM 57 C LIG 1 -10.472 2.163 -0.353 0.00 0.00 +0.141 C BRANCH 54 58 ATOM 58 S LIG 1 -12.377 0.527 -1.654 0.00 0.00 +0.032 S ATOM 59 O LIG 1 -13.055 1.745 -2.043 0.00 0.00 -0.158 OA ATOM 60 O LIG 1 -12.261 -0.590 -2.565 0.00 0.00 -0.158 OA BRANCH 58 62 ATOM 61 C LIG 1 -12.328 -1.224 0.476 0.00 0.00 +0.029 C ATOM 62 C LIG 1 -13.076 -0.044 -0.111 0.00 0.00 +0.182 C ENDBRANCH 58 62 ENDBRANCH 54 58 BRANCH 56 63 ATOM 63 C LIG 1 -8.800 3.732 -1.554 0.00 0.00 +0.151 C BRANCH 63 64 ATOM 64 C LIG 1 -8.559 4.602 -0.397 0.00 0.00 +0.065 C ATOM 65 N LIG 1 -8.425 5.260 0.549 0.00 0.00 -0.196 NA ENDBRANCH 63 64 ENDBRANCH 56 63 ENDBRANCH 49 56 ENDBRANCH 39 52 ENDBRANCH 37 46 ENDBRANCH 1 37 TORSDOF 12