REMARK Name = BDB003414 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.382 3.420 -1.193 0.00 0.00 -0.255 N ATOM 2 C LIG 1 2.259 2.578 -1.116 0.00 0.00 +0.309 C ATOM 3 O LIG 1 2.231 1.415 -1.520 0.00 0.00 -0.252 OA ATOM 4 N LIG 1 1.114 3.133 -0.543 0.00 0.00 -0.284 N ATOM 5 C LIG 1 1.163 4.405 0.143 0.00 0.00 +0.111 C ATOM 6 C LIG 1 1.869 5.389 -0.746 0.00 0.00 +0.038 C ATOM 7 C LIG 1 3.270 4.873 -1.000 0.00 0.00 +0.117 C ENDROOT BRANCH 1 10 ATOM 8 C LIG 1 6.304 1.000 -1.505 0.00 0.00 -0.013 A ATOM 9 C LIG 1 5.016 1.529 -1.273 0.00 0.00 +0.032 A ATOM 10 C LIG 1 4.712 2.891 -1.444 0.00 0.00 +0.038 A ATOM 11 C LIG 1 5.772 3.730 -1.828 0.00 0.00 +0.023 A ATOM 12 C LIG 1 7.056 3.229 -2.066 0.00 0.00 +0.002 A ATOM 13 C LIG 1 7.318 1.871 -1.914 0.00 0.00 +0.009 A BRANCH 8 19 ATOM 14 C LIG 1 8.378 -3.303 0.542 0.00 0.00 -0.020 A ATOM 15 C LIG 1 7.627 -2.368 -0.261 0.00 0.00 +0.041 A ATOM 16 C LIG 1 6.928 -3.132 -1.194 0.00 0.00 +0.140 A ATOM 17 N LIG 1 6.091 -2.706 -2.155 0.00 0.00 -0.237 NA ATOM 18 C LIG 1 5.942 -1.361 -2.178 0.00 0.00 +0.123 A ATOM 19 C LIG 1 6.563 -0.438 -1.335 0.00 0.00 +0.019 A ATOM 20 N LIG 1 7.221 -4.448 -0.988 0.00 0.00 -0.346 N ATOM 21 H LIG 1 6.833 -5.199 -1.540 0.00 0.00 +0.167 HD ATOM 22 C LIG 1 7.416 -0.973 -0.357 0.00 0.00 +0.061 A ATOM 23 CL LIG 1 8.233 0.002 0.795 0.00 0.00 -0.082 Cl ATOM 24 C LIG 1 8.096 -4.569 0.054 0.00 0.00 +0.088 A BRANCH 14 26 ATOM 25 C LIG 1 10.712 -2.692 1.236 0.00 0.00 +0.009 C ATOM 26 C LIG 1 9.300 -3.030 1.690 0.00 0.00 +0.034 C ENDBRANCH 14 26 ENDBRANCH 8 19 ENDBRANCH 1 10 BRANCH 4 27 ATOM 27 C LIG 1 -0.019 2.246 -0.261 0.00 0.00 +0.124 C BRANCH 27 28 ATOM 28 C LIG 1 0.146 1.486 1.076 0.00 0.00 +0.103 C BRANCH 28 29 ATOM 29 N LIG 1 -0.877 0.526 1.523 0.00 0.00 -0.300 NA ATOM 30 C LIG 1 -1.167 -0.514 0.527 0.00 0.00 +0.094 C ATOM 31 C LIG 1 -2.492 0.204 0.154 0.00 0.00 +0.047 C ATOM 32 C LIG 1 -2.251 1.033 1.446 0.00 0.00 +0.094 C BRANCH 31 33 ATOM 33 C LIG 1 -3.829 -0.650 0.009 0.00 0.00 -0.041 A ATOM 34 C LIG 1 -5.071 -0.167 0.479 0.00 0.00 +0.017 A ATOM 35 C LIG 1 -6.204 -0.944 0.314 0.00 0.00 +0.050 A ATOM 36 C LIG 1 -7.591 -0.685 0.691 0.00 0.00 +0.255 C ATOM 37 N LIG 1 -8.311 -1.790 0.325 0.00 0.00 -0.222 N ATOM 38 C LIG 1 -7.524 -2.705 -0.321 0.00 0.00 +0.254 C ATOM 39 O LIG 1 -7.842 -3.767 -0.822 0.00 0.00 -0.270 OA ATOM 40 O LIG 1 -7.976 0.346 1.209 0.00 0.00 -0.270 OA ATOM 41 C LIG 1 -6.163 -2.174 -0.306 0.00 0.00 +0.049 A ATOM 42 C LIG 1 -4.988 -2.696 -0.797 0.00 0.00 +0.014 A ATOM 43 C LIG 1 -3.830 -1.924 -0.635 0.00 0.00 +0.005 A BRANCH 37 44 ATOM 44 C LIG 1 -9.760 -1.900 0.383 0.00 0.00 +0.171 C ATOM 45 C LIG 1 -10.378 -1.035 -0.720 0.00 0.00 +0.240 C ATOM 46 O LIG 1 -9.778 -0.685 -1.735 0.00 0.00 -0.273 OA ATOM 47 N LIG 1 -11.705 -0.708 -0.548 0.00 0.00 -0.255 N ATOM 48 H LIG 1 -12.119 -0.146 -1.280 0.00 0.00 +0.158 HD ATOM 49 C LIG 1 -12.485 -0.915 0.562 0.00 0.00 +0.219 C ATOM 50 O LIG 1 -13.640 -0.500 0.610 0.00 0.00 -0.275 OA ATOM 51 C LIG 1 -11.871 -1.725 1.681 0.00 0.00 +0.098 C ATOM 52 C LIG 1 -10.363 -1.535 1.737 0.00 0.00 +0.041 C ENDBRANCH 37 44 ENDBRANCH 31 33 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 4 27 TORSDOF 8