REMARK Name = BDB057113 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.310 3.558 -0.461 0.00 0.00 +0.169 C ATOM 2 C LIG 1 -0.351 2.933 -1.701 0.00 0.00 +0.235 C ATOM 3 O LIG 1 0.259 2.174 -2.447 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -1.698 3.184 -1.888 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -1.867 3.031 -2.886 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -2.684 2.314 -1.192 0.00 0.00 +0.169 C ATOM 7 C LIG 1 -3.245 1.327 -2.243 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -3.064 1.534 -3.448 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -4.025 0.277 -1.883 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -4.205 -0.334 -2.678 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -4.225 -0.356 -0.572 0.00 0.00 +0.159 C ATOM 12 C LIG 1 -3.451 -1.694 -0.604 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -3.414 -2.380 -1.631 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -2.834 -2.175 0.513 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -2.217 -2.965 0.302 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -2.701 -1.610 1.843 0.00 0.00 +0.159 C ATOM 17 C LIG 1 -1.503 -0.668 2.079 0.00 0.00 +0.234 C ATOM 18 O LIG 1 -1.687 0.340 2.778 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 -0.211 -0.913 1.738 0.00 0.00 -0.300 N ATOM 20 H LIG 1 0.363 -0.148 2.082 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 0.432 -1.665 0.635 0.00 0.00 +0.187 C ATOM 22 C LIG 1 0.023 -1.069 -0.733 0.00 0.00 +0.236 C ATOM 23 O LIG 1 -0.947 -0.310 -0.838 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 0.734 -1.347 -1.862 0.00 0.00 -0.305 N ATOM 25 H LIG 1 0.387 -0.822 -2.669 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 2.096 -1.836 -1.987 0.00 0.00 +0.200 C ATOM 27 C LIG 1 2.948 -0.774 -2.689 0.00 0.00 +0.231 C ATOM 28 O LIG 1 2.494 -0.059 -3.583 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 4.259 -0.601 -2.344 0.00 0.00 -0.303 N ATOM 30 H LIG 1 4.697 0.055 -2.984 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 5.122 -1.580 -1.680 0.00 0.00 +0.159 C ATOM 32 C LIG 1 4.836 -1.656 -0.168 0.00 0.00 +0.234 C ATOM 33 O LIG 1 4.620 -2.756 0.349 0.00 0.00 -0.274 OA ATOM 34 N LIG 1 4.825 -0.568 0.633 0.00 0.00 -0.302 N ATOM 35 H LIG 1 4.715 -0.806 1.615 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 5.065 0.860 0.377 0.00 0.00 +0.169 C ATOM 37 C LIG 1 3.764 1.683 0.422 0.00 0.00 +0.112 C ATOM 38 S LIG 1 2.769 1.353 1.931 0.00 0.00 -0.091 S ATOM 39 S LIG 1 1.494 2.965 1.998 0.00 0.00 -0.091 S ATOM 40 C LIG 1 0.252 2.577 0.712 0.00 0.00 +0.112 C ENDROOT BRANCH 36 41 ATOM 41 C LIG 1 6.107 1.358 1.408 0.00 0.00 +0.232 C ATOM 42 O LIG 1 6.665 0.611 2.215 0.00 0.00 -0.274 OA ATOM 43 N LIG 1 6.452 2.675 1.356 0.00 0.00 -0.328 N ATOM 44 H LIG 1 6.229 3.280 0.578 0.00 0.00 +0.145 HD ATOM 45 H LIG 1 7.211 2.968 1.960 0.00 0.00 +0.145 HD ENDBRANCH 36 41 BRANCH 1 48 ATOM 46 C LIG 1 -0.432 7.223 0.233 0.00 0.00 +0.109 C ATOM 47 C LIG 1 0.398 5.981 0.051 0.00 0.00 +0.211 C ATOM 48 N LIG 1 -0.336 4.839 -0.158 0.00 0.00 -0.303 N ATOM 49 H LIG 1 -1.298 4.935 -0.459 0.00 0.00 +0.149 HD ATOM 50 O LIG 1 1.625 6.006 0.089 0.00 0.00 -0.276 OA ENDBRANCH 1 48 BRANCH 21 51 ATOM 51 C LIG 1 0.457 -3.207 0.722 0.00 0.00 +0.141 C ATOM 52 C LIG 1 1.120 -3.688 2.011 0.00 0.00 +0.040 C BRANCH 51 53 ATOM 53 O LIG 1 -0.842 -3.773 0.612 0.00 0.00 -0.390 OA ATOM 54 H LIG 1 -0.811 -4.722 0.855 0.00 0.00 +0.210 HD ENDBRANCH 51 53 ENDBRANCH 21 51 BRANCH 16 55 ATOM 55 C LIG 1 -2.667 -2.688 2.949 0.00 0.00 +0.043 C BRANCH 55 56 ATOM 56 C LIG 1 -3.869 -3.631 2.970 0.00 0.00 +0.123 C BRANCH 56 57 ATOM 57 C LIG 1 -3.817 -4.640 1.856 0.00 0.00 +0.305 C ATOM 58 O LIG 1 -2.908 -5.427 1.647 0.00 0.00 -0.251 OA BRANCH 57 59 ATOM 59 O LIG 1 -4.894 -4.583 1.053 0.00 0.00 -0.481 OA ATOM 60 H LIG 1 -4.699 -5.206 0.321 0.00 0.00 +0.295 HD ENDBRANCH 57 59 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 16 55 BRANCH 31 61 ATOM 61 C LIG 1 6.593 -1.326 -2.057 0.00 0.00 +0.043 C BRANCH 61 62 ATOM 62 C LIG 1 7.637 -2.002 -1.166 0.00 0.00 +0.123 C BRANCH 62 63 ATOM 63 C LIG 1 8.026 -1.073 -0.051 0.00 0.00 +0.305 C ATOM 64 O LIG 1 8.411 0.074 -0.205 0.00 0.00 -0.251 OA BRANCH 63 65 ATOM 65 O LIG 1 7.801 -1.592 1.165 0.00 0.00 -0.481 OA ATOM 66 H LIG 1 7.798 -0.822 1.787 0.00 0.00 +0.295 HD ENDBRANCH 63 65 ENDBRANCH 62 63 ENDBRANCH 61 62 ENDBRANCH 31 61 BRANCH 11 67 ATOM 67 C LIG 1 -5.733 -0.594 -0.415 0.00 0.00 +0.043 C BRANCH 67 68 ATOM 68 C LIG 1 -6.161 -0.995 0.990 0.00 0.00 +0.123 C BRANCH 68 69 ATOM 69 C LIG 1 -7.653 -1.162 1.085 0.00 0.00 +0.305 C ATOM 70 O LIG 1 -8.475 -1.018 0.199 0.00 0.00 -0.251 OA BRANCH 69 71 ATOM 71 O LIG 1 -8.034 -1.516 2.329 0.00 0.00 -0.481 OA ATOM 72 H LIG 1 -9.007 -1.616 2.256 0.00 0.00 +0.295 HD ENDBRANCH 69 71 ENDBRANCH 68 69 ENDBRANCH 67 68 ENDBRANCH 11 67 BRANCH 6 73 ATOM 73 C LIG 1 -3.775 3.140 -0.526 0.00 0.00 +0.152 C BRANCH 73 74 ATOM 74 C LIG 1 -4.788 3.653 -1.506 0.00 0.00 +0.307 C ATOM 75 O LIG 1 -4.601 4.485 -2.377 0.00 0.00 -0.251 OA BRANCH 74 76 ATOM 76 O LIG 1 -6.002 3.101 -1.321 0.00 0.00 -0.481 OA ATOM 77 H LIG 1 -6.560 3.489 -2.030 0.00 0.00 +0.295 HD ENDBRANCH 74 76 ENDBRANCH 73 74 ENDBRANCH 6 73 TORSDOF 19