REMARK Name = BDB038024 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.007 0.374 3.612 0.00 0.00 -0.297 N ATOM 2 C LIG 1 0.730 1.092 3.753 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -0.439 0.244 3.208 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.229 -0.182 1.803 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 1.037 -0.952 1.738 0.00 0.00 +0.103 C ATOM 6 C LIG 1 2.258 -0.158 2.262 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.402 1.350 4.301 0.00 0.00 +0.147 A ATOM 8 C LIG 1 5.238 2.315 5.284 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 6.551 3.127 6.039 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.944 2.590 5.647 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.874 1.976 5.110 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 3.095 1.058 4.153 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.334 0.744 3.736 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.717 1.021 3.870 0.00 0.00 -0.298 N ATOM 15 H LIG 1 7.341 0.978 4.669 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 6.408 -1.625 -1.677 0.00 0.00 +0.186 A ATOM 17 C LIG 1 7.691 -2.416 -1.565 0.00 0.00 +0.293 A ATOM 18 O LIG 1 8.040 -3.120 -2.515 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.436 -2.298 -0.397 0.00 0.00 -0.308 N ATOM 20 C LIG 1 9.673 -3.056 -0.288 0.00 0.00 +0.152 C ATOM 21 C LIG 1 8.019 -1.469 0.684 0.00 0.00 +0.052 A ATOM 22 C LIG 1 6.820 -0.756 0.572 0.00 0.00 +0.004 A ATOM 23 C LIG 1 6.382 0.065 1.624 0.00 0.00 +0.033 A ATOM 24 C LIG 1 7.114 0.184 2.809 0.00 0.00 +0.033 A ATOM 25 C LIG 1 8.324 -0.511 2.901 0.00 0.00 +0.025 A ATOM 26 C LIG 1 8.769 -1.334 1.858 0.00 0.00 +0.028 A ATOM 27 C LIG 1 6.023 -0.852 -0.649 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 5.741 -1.760 -2.882 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 4.630 -0.921 -3.168 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 6.730 2.011 -4.381 0.00 0.00 +0.128 C ATOM 31 N LIG 1 6.172 0.706 -4.137 0.00 0.00 -0.316 N ATOM 32 H LIG 1 6.776 -0.107 -4.224 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 5.003 0.543 -3.419 0.00 0.00 +0.250 C ATOM 34 O LIG 1 4.297 1.473 -3.035 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 -1.378 -0.976 1.334 0.00 0.00 +0.091 C BRANCH 35 36 ATOM 36 C LIG 1 -1.456 -0.995 -0.193 0.00 0.00 +0.038 C ATOM 37 C LIG 1 -2.779 -1.566 -0.738 0.00 0.00 +0.111 C ATOM 38 N LIG 1 -3.160 -0.237 -1.071 0.00 0.00 -0.329 N ATOM 39 C LIG 1 -1.871 0.332 -0.853 0.00 0.00 +0.111 C BRANCH 38 40 ATOM 40 C LIG 1 -4.417 0.352 -1.269 0.00 0.00 +0.030 A ATOM 41 C LIG 1 -5.579 -0.435 -1.284 0.00 0.00 +0.037 A ATOM 42 C LIG 1 -6.795 0.201 -1.452 0.00 0.00 +0.051 A ATOM 43 C LIG 1 -8.149 -0.346 -1.494 0.00 0.00 +0.255 C ATOM 44 N LIG 1 -8.998 0.717 -1.642 0.00 0.00 -0.222 N ATOM 45 C LIG 1 -8.310 1.896 -1.760 0.00 0.00 +0.254 C ATOM 46 O LIG 1 -8.746 3.019 -1.931 0.00 0.00 -0.270 OA ATOM 47 O LIG 1 -8.410 -1.532 -1.420 0.00 0.00 -0.270 OA ATOM 48 C LIG 1 -6.893 1.568 -1.617 0.00 0.00 +0.050 A ATOM 49 C LIG 1 -5.779 2.378 -1.627 0.00 0.00 +0.015 A ATOM 50 C LIG 1 -4.535 1.755 -1.452 0.00 0.00 +0.024 A BRANCH 44 51 ATOM 51 C LIG 1 -10.435 0.617 -1.841 0.00 0.00 +0.171 C ATOM 52 C LIG 1 -10.719 0.087 -3.251 0.00 0.00 +0.240 C ATOM 53 O LIG 1 -9.935 0.195 -4.192 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 -11.965 -0.470 -3.438 0.00 0.00 -0.255 N ATOM 55 H LIG 1 -12.166 -0.800 -4.373 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 -12.935 -0.708 -2.496 0.00 0.00 +0.219 C ATOM 57 O LIG 1 -14.003 -1.231 -2.803 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 -12.644 -0.238 -1.089 0.00 0.00 +0.098 C ATOM 59 C LIG 1 -11.149 -0.242 -0.801 0.00 0.00 +0.041 C ENDBRANCH 44 51 ENDBRANCH 38 40 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 10