REMARK Name = BDB037997 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.463 -1.861 -1.350 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -1.780 -1.332 -0.026 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.505 -1.103 0.781 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.283 -2.419 0.965 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.188 -3.321 -0.282 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -0.182 -2.537 -1.544 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.837 -2.080 -2.563 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -4.682 -2.808 -3.734 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -5.987 -3.210 -4.780 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -3.399 -3.185 -4.046 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -2.327 -2.884 -3.287 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.538 -2.191 -2.156 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.769 -1.784 -1.788 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.146 -1.666 -2.182 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.636 -1.347 -3.012 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 -9.964 1.859 1.038 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.238 1.816 2.358 0.00 0.00 +0.293 A ATOM 18 O LIG 1 -9.718 2.404 3.329 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -8.050 1.087 2.413 0.00 0.00 -0.308 N ATOM 20 C LIG 1 -7.314 1.066 3.669 0.00 0.00 +0.152 C ATOM 21 C LIG 1 -7.543 0.381 1.280 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -8.241 0.440 0.066 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.758 -0.239 -1.066 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.561 -0.968 -1.026 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -5.900 -1.056 0.201 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -6.370 -0.380 1.337 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -9.468 1.221 -0.030 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 -11.098 2.651 0.970 0.00 0.00 -0.476 OA BRANCH 28 29 ATOM 29 C LIG 1 -12.299 1.927 0.686 0.00 0.00 +0.236 C ATOM 30 C LIG 1 -13.372 2.466 1.625 0.00 0.00 +0.060 C BRANCH 29 32 ATOM 31 C LIG 1 -13.957 1.373 -1.235 0.00 0.00 +0.090 C ATOM 32 C LIG 1 -12.727 2.117 -0.780 0.00 0.00 +0.170 C ATOM 33 O LIG 1 -12.099 2.823 -1.575 0.00 0.00 -0.294 OA ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 34 ATOM 34 C LIG 1 1.728 -2.152 1.447 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 2.541 -1.422 0.463 0.00 0.00 -0.299 NA ATOM 36 C LIG 1 3.539 -2.266 -0.232 0.00 0.00 +0.103 C ATOM 37 C LIG 1 5.002 -2.119 0.255 0.00 0.00 +0.120 C ATOM 38 N LIG 1 5.452 -0.716 0.174 0.00 0.00 -0.327 N ATOM 39 C LIG 1 4.395 0.309 0.275 0.00 0.00 +0.120 C ATOM 40 C LIG 1 3.188 -0.235 1.072 0.00 0.00 +0.103 C BRANCH 38 41 ATOM 41 C LIG 1 6.792 -0.368 0.164 0.00 0.00 +0.031 A ATOM 42 C LIG 1 7.207 0.906 -0.270 0.00 0.00 +0.037 A ATOM 43 C LIG 1 8.554 1.218 -0.243 0.00 0.00 +0.051 A ATOM 44 C LIG 1 9.244 2.455 -0.601 0.00 0.00 +0.255 C ATOM 45 N LIG 1 10.580 2.238 -0.389 0.00 0.00 -0.222 N ATOM 46 C LIG 1 10.805 0.990 0.121 0.00 0.00 +0.254 C ATOM 47 O LIG 1 11.846 0.501 0.511 0.00 0.00 -0.270 OA ATOM 48 O LIG 1 8.685 3.458 -1.005 0.00 0.00 -0.270 OA ATOM 49 C LIG 1 9.507 0.322 0.189 0.00 0.00 +0.050 A ATOM 50 C LIG 1 9.165 -0.942 0.613 0.00 0.00 +0.015 A ATOM 51 C LIG 1 7.802 -1.276 0.590 0.00 0.00 +0.024 A BRANCH 45 52 ATOM 52 C LIG 1 11.586 3.282 -0.536 0.00 0.00 +0.171 C ATOM 53 C LIG 1 12.112 3.660 0.849 0.00 0.00 +0.240 C ATOM 54 O LIG 1 11.373 3.937 1.792 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 13.474 3.642 1.018 0.00 0.00 -0.255 N ATOM 56 H LIG 1 13.778 3.869 1.955 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 14.346 2.830 0.345 0.00 0.00 +0.219 C ATOM 58 O LIG 1 15.432 2.540 0.835 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 13.888 2.260 -0.977 0.00 0.00 +0.098 C ATOM 60 C LIG 1 12.691 2.997 -1.552 0.00 0.00 +0.041 C ENDBRANCH 45 52 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 10