REMARK Name = BDB061723 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.246 1.894 1.210 0.00 0.00 +0.034 A ATOM 2 C LIG 1 -0.859 2.031 1.397 0.00 0.00 +0.024 A ATOM 3 C LIG 1 0.064 1.390 0.561 0.00 0.00 +0.015 A ATOM 4 C LIG 1 -0.387 0.598 -0.498 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -1.762 0.436 -0.686 0.00 0.00 +0.015 A ATOM 6 C LIG 1 -2.677 1.080 0.158 0.00 0.00 +0.024 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 0.543 -0.106 -1.425 0.00 0.00 +0.244 C ATOM 8 N LIG 1 1.804 0.441 -1.573 0.00 0.00 -0.311 N ATOM 9 H LIG 1 2.003 1.350 -1.185 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 0.169 -1.101 -2.035 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 2.768 -0.141 -2.485 0.00 0.00 +0.106 C BRANCH 11 12 ATOM 12 C LIG 1 3.473 -1.369 -1.908 0.00 0.00 +0.034 C BRANCH 12 13 ATOM 13 C LIG 1 4.451 -1.000 -0.786 0.00 0.00 +0.086 C BRANCH 13 14 ATOM 14 N LIG 1 5.083 -2.171 -0.175 0.00 0.00 -0.296 NA ATOM 15 C LIG 1 5.868 -3.041 -1.102 0.00 0.00 +0.076 C ATOM 16 C LIG 1 7.078 -2.333 -1.794 0.00 0.00 +0.124 C ATOM 17 N LIG 1 7.965 -2.074 -0.646 0.00 0.00 -0.324 N ATOM 18 C LIG 1 7.304 -2.668 0.537 0.00 0.00 +0.089 C ATOM 19 C LIG 1 6.615 -3.890 -0.076 0.00 0.00 +0.044 C ATOM 20 C LIG 1 6.076 -1.790 0.876 0.00 0.00 +0.107 C BRANCH 17 21 ATOM 21 C LIG 1 9.190 -1.476 -0.703 0.00 0.00 +0.030 A ATOM 22 C LIG 1 9.970 -1.255 0.439 0.00 0.00 +0.023 A ATOM 23 C LIG 1 11.239 -0.659 0.378 0.00 0.00 +0.006 A ATOM 24 C LIG 1 11.780 -0.254 -0.846 0.00 0.00 -0.035 A ATOM 25 C LIG 1 11.010 -0.447 -1.996 0.00 0.00 +0.006 A ATOM 26 C LIG 1 9.744 -1.045 -1.917 0.00 0.00 +0.023 A BRANCH 24 27 ATOM 27 C LIG 1 13.147 0.399 -0.941 0.00 0.00 +0.106 C ATOM 28 C LIG 1 14.261 -0.420 -0.288 0.00 0.00 +0.227 C ATOM 29 O LIG 1 14.279 -1.648 -0.242 0.00 0.00 -0.275 OA ATOM 30 N LIG 1 15.327 0.292 0.215 0.00 0.00 -0.256 N ATOM 31 H LIG 1 16.063 -0.260 0.634 0.00 0.00 +0.157 HD ATOM 32 C LIG 1 15.528 1.650 0.195 0.00 0.00 +0.219 C ATOM 33 O LIG 1 16.551 2.148 0.658 0.00 0.00 -0.275 OA ATOM 34 C LIG 1 14.464 2.472 -0.486 0.00 0.00 +0.097 C ATOM 35 C LIG 1 13.102 1.812 -0.347 0.00 0.00 +0.026 C ENDBRANCH 24 27 ENDBRANCH 17 21 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 36 ATOM 36 N LIG 1 -3.105 2.561 2.089 0.00 0.00 -0.284 N ATOM 37 H LIG 1 -2.677 3.147 2.792 0.00 0.00 +0.155 HD BRANCH 36 45 ATOM 38 C LIG 1 -6.645 1.953 1.644 0.00 0.00 +0.088 A ATOM 39 C LIG 1 -7.169 2.766 2.647 0.00 0.00 +0.045 A ATOM 40 C LIG 1 -6.226 3.450 3.396 0.00 0.00 +0.144 A ATOM 41 N LIG 1 -6.879 4.198 4.337 0.00 0.00 -0.346 N ATOM 42 H LIG 1 -6.413 4.790 5.010 0.00 0.00 +0.167 HD ATOM 43 C LIG 1 -8.233 4.025 4.203 0.00 0.00 +0.085 A ATOM 44 N LIG 1 -4.896 3.408 3.251 0.00 0.00 -0.196 NA ATOM 45 C LIG 1 -4.489 2.613 2.246 0.00 0.00 +0.222 A ATOM 46 C LIG 1 -8.443 3.148 3.158 0.00 0.00 +0.031 A ATOM 47 N LIG 1 -5.307 1.905 1.448 0.00 0.00 -0.213 NA BRANCH 38 51 ATOM 48 N LIG 1 -9.018 -0.200 -0.006 0.00 0.00 -0.261 N ATOM 49 N LIG 1 -8.176 -0.060 -1.038 0.00 0.00 -0.178 NA ATOM 50 C LIG 1 -7.219 0.741 -0.561 0.00 0.00 +0.144 A ATOM 51 C LIG 1 -7.460 1.142 0.773 0.00 0.00 +0.039 A ATOM 52 C LIG 1 -8.623 0.482 1.115 0.00 0.00 +0.119 A BRANCH 48 55 ATOM 53 N LIG 1 -12.200 -0.995 -0.776 0.00 0.00 -0.176 NA ATOM 54 C LIG 1 -10.864 -1.132 -1.458 0.00 0.00 +0.141 C ATOM 55 C LIG 1 -10.186 -1.099 -0.062 0.00 0.00 +0.105 C ATOM 56 C LIG 1 -11.487 -0.382 0.387 0.00 0.00 +0.141 C BRANCH 53 57 ATOM 57 S LIG 1 -13.559 -0.333 -1.539 0.00 0.00 +0.032 S ATOM 58 O LIG 1 -13.380 1.104 -1.553 0.00 0.00 -0.158 OA ATOM 59 O LIG 1 -13.785 -1.073 -2.760 0.00 0.00 -0.158 OA BRANCH 57 61 ATOM 60 C LIG 1 -14.976 -2.207 -0.092 0.00 0.00 +0.029 C ATOM 61 C LIG 1 -14.859 -0.724 -0.377 0.00 0.00 +0.182 C ENDBRANCH 57 61 ENDBRANCH 53 57 BRANCH 55 62 ATOM 62 C LIG 1 -9.928 -2.439 0.614 0.00 0.00 +0.151 C BRANCH 62 63 ATOM 63 C LIG 1 -8.917 -3.241 -0.087 0.00 0.00 +0.065 C ATOM 64 N LIG 1 -8.137 -3.907 -0.629 0.00 0.00 -0.196 NA ENDBRANCH 62 63 ENDBRANCH 55 62 ENDBRANCH 48 55 ENDBRANCH 38 51 ENDBRANCH 36 45 ENDBRANCH 1 36 TORSDOF 15