REMARK Name = BDB061724 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.836 -0.562 -1.164 0.00 0.00 +0.034 A ATOM 2 C LIG 1 3.125 0.580 -1.546 0.00 0.00 +0.024 A ATOM 3 C LIG 1 1.915 0.484 -2.248 0.00 0.00 +0.015 A ATOM 4 C LIG 1 1.395 -0.770 -2.580 0.00 0.00 +0.037 A ATOM 5 C LIG 1 2.096 -1.920 -2.215 0.00 0.00 +0.015 A ATOM 6 C LIG 1 3.297 -1.813 -1.508 0.00 0.00 +0.024 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 0.132 -0.921 -3.349 0.00 0.00 +0.244 C ATOM 8 N LIG 1 -0.824 0.051 -3.147 0.00 0.00 -0.311 N ATOM 9 H LIG 1 -0.735 0.677 -2.356 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -0.026 -1.888 -4.086 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 -2.125 -0.018 -3.780 0.00 0.00 +0.106 C BRANCH 11 12 ATOM 12 C LIG 1 -3.060 -1.045 -3.145 0.00 0.00 +0.034 C BRANCH 12 13 ATOM 13 C LIG 1 -3.346 -0.815 -1.655 0.00 0.00 +0.086 C BRANCH 13 14 ATOM 14 N LIG 1 -3.817 0.535 -1.296 0.00 0.00 -0.302 NA ATOM 15 C LIG 1 -5.130 0.875 -1.868 0.00 0.00 +0.085 C ATOM 16 C LIG 1 -6.290 0.646 -0.898 0.00 0.00 +0.022 C ATOM 17 C LIG 1 -6.176 1.532 0.378 0.00 0.00 -0.024 C ATOM 18 C LIG 1 -6.805 0.764 1.585 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -7.978 1.504 2.228 0.00 0.00 +0.105 C ATOM 20 N LIG 1 -8.936 1.906 1.202 0.00 0.00 -0.330 N ATOM 21 C LIG 1 -8.427 2.783 0.139 0.00 0.00 +0.105 C ATOM 22 C LIG 1 -6.898 2.893 0.177 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -4.674 1.836 0.650 0.00 0.00 +0.022 C ATOM 24 C LIG 1 -3.771 0.702 0.169 0.00 0.00 +0.085 C BRANCH 20 25 ATOM 25 C LIG 1 -10.097 1.182 0.942 0.00 0.00 +0.030 A ATOM 26 C LIG 1 -11.147 1.750 0.200 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -12.323 1.046 -0.093 0.00 0.00 +0.006 A ATOM 28 C LIG 1 -12.496 -0.267 0.351 0.00 0.00 -0.035 A ATOM 29 C LIG 1 -11.471 -0.844 1.106 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -10.300 -0.128 1.397 0.00 0.00 +0.023 A BRANCH 28 31 ATOM 31 C LIG 1 -13.777 -1.018 0.031 0.00 0.00 +0.106 C ATOM 32 C LIG 1 -13.538 -2.350 -0.680 0.00 0.00 +0.227 C ATOM 33 O LIG 1 -12.608 -2.562 -1.455 0.00 0.00 -0.275 OA ATOM 34 N LIG 1 -14.485 -3.328 -0.471 0.00 0.00 -0.256 N ATOM 35 H LIG 1 -14.336 -4.194 -0.970 0.00 0.00 +0.157 HD ATOM 36 C LIG 1 -15.649 -3.243 0.248 0.00 0.00 +0.219 C ATOM 37 O LIG 1 -16.459 -4.166 0.258 0.00 0.00 -0.275 OA ATOM 38 C LIG 1 -15.909 -1.937 0.956 0.00 0.00 +0.097 C ATOM 39 C LIG 1 -14.606 -1.233 1.302 0.00 0.00 +0.026 C ENDBRANCH 28 31 ENDBRANCH 20 25 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 40 ATOM 40 N LIG 1 5.056 -0.531 -0.481 0.00 0.00 -0.284 N ATOM 41 H LIG 1 5.458 -1.423 -0.229 0.00 0.00 +0.155 HD BRANCH 40 49 ATOM 42 C LIG 1 8.065 0.890 0.784 0.00 0.00 +0.088 A ATOM 43 C LIG 1 7.911 2.249 0.512 0.00 0.00 +0.045 A ATOM 44 C LIG 1 6.718 2.587 -0.105 0.00 0.00 +0.144 A ATOM 45 N LIG 1 6.705 3.939 -0.311 0.00 0.00 -0.346 N ATOM 46 H LIG 1 5.944 4.434 -0.753 0.00 0.00 +0.167 HD ATOM 47 C LIG 1 7.864 4.489 0.176 0.00 0.00 +0.085 A ATOM 48 N LIG 1 5.728 1.758 -0.457 0.00 0.00 -0.196 NA ATOM 49 C LIG 1 5.964 0.474 -0.152 0.00 0.00 +0.222 A ATOM 50 C LIG 1 8.628 3.465 0.699 0.00 0.00 +0.031 A ATOM 51 N LIG 1 7.077 0.021 0.459 0.00 0.00 -0.213 NA BRANCH 42 55 ATOM 52 N LIG 1 11.315 -0.137 1.958 0.00 0.00 -0.261 N ATOM 53 N LIG 1 10.594 -1.047 2.636 0.00 0.00 -0.178 NA ATOM 54 C LIG 1 9.336 -0.792 2.264 0.00 0.00 +0.144 A ATOM 55 C LIG 1 9.236 0.331 1.414 0.00 0.00 +0.039 A ATOM 56 C LIG 1 10.543 0.743 1.246 0.00 0.00 +0.119 A BRANCH 52 59 ATOM 57 N LIG 1 14.330 -1.054 0.979 0.00 0.00 -0.176 NA ATOM 58 C LIG 1 13.482 0.129 0.710 0.00 0.00 +0.141 C ATOM 59 C LIG 1 12.789 -0.057 2.091 0.00 0.00 +0.105 C ATOM 60 C LIG 1 13.429 -1.478 2.081 0.00 0.00 +0.141 C BRANCH 57 61 ATOM 61 S LIG 1 15.154 -2.009 -0.122 0.00 0.00 +0.032 S ATOM 62 O LIG 1 15.761 -1.118 -1.089 0.00 0.00 -0.158 OA ATOM 63 O LIG 1 15.932 -2.970 0.628 0.00 0.00 -0.158 OA BRANCH 61 65 ATOM 64 C LIG 1 14.349 -3.797 -2.031 0.00 0.00 +0.029 C ATOM 65 C LIG 1 13.822 -2.887 -0.938 0.00 0.00 +0.182 C ENDBRANCH 61 65 ENDBRANCH 57 61 BRANCH 59 66 ATOM 66 C LIG 1 13.145 0.864 3.250 0.00 0.00 +0.151 C BRANCH 66 67 ATOM 67 C LIG 1 14.590 1.036 3.449 0.00 0.00 +0.065 C ATOM 68 N LIG 1 15.725 1.204 3.617 0.00 0.00 -0.196 NA ENDBRANCH 66 67 ENDBRANCH 59 66 ENDBRANCH 52 59 ENDBRANCH 42 55 ENDBRANCH 40 49 ENDBRANCH 1 40 TORSDOF 15