REMARK Name = BDB061722 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.003 1.242 -0.685 0.00 0.00 +0.034 A ATOM 2 C LIG 1 -2.290 2.200 -1.412 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -0.889 2.200 -1.444 0.00 0.00 +0.015 A ATOM 4 C LIG 1 -0.168 1.219 -0.758 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -0.863 0.260 -0.021 0.00 0.00 +0.015 A ATOM 6 C LIG 1 -2.263 0.270 0.007 0.00 0.00 +0.024 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.323 1.179 -0.758 0.00 0.00 +0.244 C ATOM 8 N LIG 1 1.952 1.775 -1.832 0.00 0.00 -0.311 N ATOM 9 H LIG 1 1.412 2.039 -2.644 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 1.925 0.618 0.152 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 3.398 1.811 -1.948 0.00 0.00 +0.106 C BRANCH 11 12 ATOM 12 C LIG 1 3.965 0.494 -2.474 0.00 0.00 +0.034 C BRANCH 12 13 ATOM 13 C LIG 1 5.454 0.602 -2.834 0.00 0.00 +0.086 C BRANCH 13 14 ATOM 14 N LIG 1 6.305 1.040 -1.722 0.00 0.00 -0.299 NA ATOM 15 C LIG 1 6.319 0.049 -0.618 0.00 0.00 +0.103 C ATOM 16 C LIG 1 7.615 0.037 0.227 0.00 0.00 +0.120 C ATOM 17 N LIG 1 8.781 -0.271 -0.621 0.00 0.00 -0.327 N ATOM 18 C LIG 1 8.719 0.224 -2.009 0.00 0.00 +0.120 C ATOM 19 C LIG 1 7.679 1.357 -2.165 0.00 0.00 +0.103 C BRANCH 17 20 ATOM 20 C LIG 1 9.984 -0.703 -0.082 0.00 0.00 +0.030 A ATOM 21 C LIG 1 10.241 -0.685 1.297 0.00 0.00 +0.023 A ATOM 22 C LIG 1 11.460 -1.124 1.837 0.00 0.00 +0.006 A ATOM 23 C LIG 1 12.481 -1.597 1.008 0.00 0.00 -0.035 A ATOM 24 C LIG 1 12.237 -1.643 -0.368 0.00 0.00 +0.006 A ATOM 25 C LIG 1 11.012 -1.208 -0.893 0.00 0.00 +0.023 A BRANCH 23 26 ATOM 26 C LIG 1 13.803 -2.097 1.559 0.00 0.00 +0.106 C ATOM 27 C LIG 1 14.449 -1.160 2.580 0.00 0.00 +0.227 C ATOM 28 O LIG 1 14.346 0.064 2.558 0.00 0.00 -0.275 OA ATOM 29 N LIG 1 15.250 -1.757 3.528 0.00 0.00 -0.256 N ATOM 30 H LIG 1 15.715 -1.124 4.165 0.00 0.00 +0.157 HD ATOM 31 C LIG 1 15.618 -3.075 3.615 0.00 0.00 +0.219 C ATOM 32 O LIG 1 16.482 -3.441 4.407 0.00 0.00 -0.275 OA ATOM 33 C LIG 1 14.971 -4.023 2.636 0.00 0.00 +0.097 C ATOM 34 C LIG 1 13.626 -3.494 2.163 0.00 0.00 +0.026 C ENDBRANCH 23 26 ENDBRANCH 17 20 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 35 ATOM 35 N LIG 1 -4.399 1.182 -0.634 0.00 0.00 -0.284 N ATOM 36 H LIG 1 -4.805 0.539 0.030 0.00 0.00 +0.155 HD BRANCH 35 44 ATOM 37 C LIG 1 -7.747 2.212 -1.328 0.00 0.00 +0.088 A ATOM 38 C LIG 1 -7.573 3.180 -2.319 0.00 0.00 +0.045 A ATOM 39 C LIG 1 -6.257 3.401 -2.693 0.00 0.00 +0.144 A ATOM 40 N LIG 1 -6.235 4.358 -3.670 0.00 0.00 -0.346 N ATOM 41 H LIG 1 -5.390 4.692 -4.110 0.00 0.00 +0.167 HD ATOM 42 C LIG 1 -7.511 4.780 -3.929 0.00 0.00 +0.085 A ATOM 43 N LIG 1 -5.165 2.802 -2.205 0.00 0.00 -0.196 NA ATOM 44 C LIG 1 -5.425 1.900 -1.250 0.00 0.00 +0.222 A ATOM 45 C LIG 1 -8.361 4.073 -3.103 0.00 0.00 +0.031 A ATOM 46 N LIG 1 -6.657 1.587 -0.805 0.00 0.00 -0.213 NA BRANCH 37 50 ATOM 47 N LIG 1 -10.556 0.913 0.507 0.00 0.00 -0.261 N ATOM 48 N LIG 1 -11.282 1.526 -0.439 0.00 0.00 -0.178 NA ATOM 49 C LIG 1 -10.363 2.065 -1.245 0.00 0.00 +0.144 A ATOM 50 C LIG 1 -9.041 1.829 -0.806 0.00 0.00 +0.039 A ATOM 51 C LIG 1 -9.211 1.074 0.341 0.00 0.00 +0.119 A BRANCH 47 54 ATOM 52 N LIG 1 -12.080 -1.675 2.036 0.00 0.00 -0.176 NA ATOM 53 C LIG 1 -12.532 -0.447 1.296 0.00 0.00 +0.141 C ATOM 54 C LIG 1 -11.179 0.227 1.655 0.00 0.00 +0.105 C ATOM 55 C LIG 1 -10.667 -1.228 1.809 0.00 0.00 +0.141 C BRANCH 52 56 ATOM 56 S LIG 1 -12.612 -3.252 1.707 0.00 0.00 +0.032 S ATOM 57 O LIG 1 -12.642 -3.402 0.268 0.00 0.00 -0.158 OA ATOM 58 O LIG 1 -11.840 -4.142 2.547 0.00 0.00 -0.158 OA BRANCH 56 60 ATOM 59 C LIG 1 -15.017 -4.488 2.111 0.00 0.00 +0.029 C ATOM 60 C LIG 1 -14.289 -3.176 2.325 0.00 0.00 +0.182 C ENDBRANCH 56 60 ENDBRANCH 52 56 BRANCH 54 61 ATOM 61 C LIG 1 -11.139 1.064 2.926 0.00 0.00 +0.151 C BRANCH 61 62 ATOM 62 C LIG 1 -11.987 2.261 2.829 0.00 0.00 +0.065 C ATOM 63 N LIG 1 -12.680 3.189 2.780 0.00 0.00 -0.196 NA ENDBRANCH 61 62 ENDBRANCH 54 61 ENDBRANCH 47 54 ENDBRANCH 37 50 ENDBRANCH 35 44 ENDBRANCH 1 35 TORSDOF 15