REMARK Name = LIG000803 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.202 1.163 -0.103 0.00 0.00 +0.030 C ATOM 2 C LIG 1 -1.019 2.667 0.182 0.00 0.00 +0.026 C ATOM 3 C LIG 1 0.440 3.074 0.388 0.00 0.00 +0.108 C ATOM 4 N LIG 1 1.329 2.327 -0.492 0.00 0.00 -0.301 N ATOM 5 C LIG 1 2.254 3.018 -1.266 0.00 0.00 +0.216 C ATOM 6 O LIG 1 2.307 4.247 -1.284 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 1.279 0.869 -0.387 0.00 0.00 +0.108 C ATOM 8 C LIG 1 0.032 0.366 0.345 0.00 0.00 +0.026 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -2.498 0.636 0.523 0.00 0.00 +0.232 C BRANCH 9 10 ATOM 10 O LIG 1 -2.714 -0.698 0.061 0.00 0.00 -0.492 OA BRANCH 10 14 ATOM 11 C LIG 1 -6.436 -2.566 0.627 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -6.109 -1.419 1.378 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -4.879 -0.765 1.223 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -3.943 -1.244 0.311 0.00 0.00 +0.121 A ATOM 15 C LIG 1 -4.240 -2.390 -0.424 0.00 0.00 +0.046 A ATOM 16 C LIG 1 -5.470 -3.042 -0.274 0.00 0.00 +0.008 A BRANCH 11 18 ATOM 17 C LIG 1 -7.743 -3.940 2.223 0.00 0.00 +0.021 C ATOM 18 C LIG 1 -7.808 -3.254 0.833 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -8.097 -4.383 -0.190 0.00 0.00 +0.021 C BRANCH 18 20 ATOM 20 C LIG 1 -8.969 -2.239 0.694 0.00 0.00 -0.037 A ATOM 21 C LIG 1 -9.053 -1.429 -0.456 0.00 0.00 +0.008 A ATOM 22 C LIG 1 -10.088 -0.502 -0.629 0.00 0.00 +0.046 A ATOM 23 C LIG 1 -11.071 -0.363 0.346 0.00 0.00 +0.121 A ATOM 24 C LIG 1 -11.011 -1.167 1.484 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -9.976 -2.094 1.659 0.00 0.00 +0.008 A BRANCH 23 26 ATOM 26 O LIG 1 -12.129 0.501 0.307 0.00 0.00 -0.489 OA BRANCH 26 27 ATOM 27 C LIG 1 -12.148 1.451 -0.767 0.00 0.00 +0.261 C BRANCH 27 28 ATOM 28 C LIG 1 -13.339 2.396 -0.552 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 C LIG 1 -14.696 1.683 -0.543 0.00 0.00 +0.143 C ATOM 30 CL LIG 1 -15.104 1.004 -2.135 0.00 0.00 -0.123 Cl ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 O LIG 1 -13.167 3.080 0.702 0.00 0.00 -0.387 OA ATOM 32 H LIG 1 -12.921 2.398 1.358 0.00 0.00 +0.210 HD ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 18 20 ENDBRANCH 11 18 ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 5 33 ATOM 33 C LIG 1 3.203 2.174 -2.108 0.00 0.00 +0.097 C BRANCH 33 34 ATOM 34 C LIG 1 4.149 3.041 -2.946 0.00 0.00 +0.022 C BRANCH 34 35 ATOM 35 C LIG 1 5.095 2.213 -3.816 0.00 0.00 +0.089 C BRANCH 35 36 ATOM 36 C LIG 1 6.146 1.562 -3.020 0.00 0.00 -0.097 C ATOM 37 C LIG 1 7.023 1.061 -2.370 0.00 0.00 -0.066 C BRANCH 37 38 ATOM 38 C LIG 1 8.084 0.496 -1.594 0.00 0.00 +0.026 A ATOM 39 C LIG 1 9.251 1.239 -1.384 0.00 0.00 +0.030 A ATOM 40 C LIG 1 10.244 0.650 -0.627 0.00 0.00 +0.051 A ATOM 41 C LIG 1 11.560 1.153 -0.239 0.00 0.00 +0.255 C ATOM 42 N LIG 1 12.155 0.168 0.501 0.00 0.00 -0.222 N ATOM 43 C LIG 1 11.340 -0.921 0.634 0.00 0.00 +0.254 C ATOM 44 O LIG 1 11.542 -1.957 1.238 0.00 0.00 -0.270 OA ATOM 45 O LIG 1 12.003 2.236 -0.568 0.00 0.00 -0.270 OA ATOM 46 C LIG 1 10.110 -0.619 -0.095 0.00 0.00 +0.050 A ATOM 47 C LIG 1 8.968 -1.373 -0.286 0.00 0.00 +0.015 A ATOM 48 C LIG 1 7.943 -0.800 -1.049 0.00 0.00 +0.017 A BRANCH 42 49 ATOM 49 C LIG 1 13.470 0.313 1.109 0.00 0.00 +0.171 C ATOM 50 C LIG 1 13.319 0.363 2.631 0.00 0.00 +0.240 C ATOM 51 O LIG 1 12.426 0.992 3.198 0.00 0.00 -0.273 OA ATOM 52 N LIG 1 14.257 -0.324 3.359 0.00 0.00 -0.255 N ATOM 53 H LIG 1 14.165 -0.234 4.362 0.00 0.00 +0.158 HD ATOM 54 C LIG 1 14.812 -1.516 2.977 0.00 0.00 +0.219 C ATOM 55 O LIG 1 15.318 -2.267 3.808 0.00 0.00 -0.275 OA ATOM 56 C LIG 1 14.687 -1.896 1.523 0.00 0.00 +0.098 C ATOM 57 C LIG 1 14.517 -0.687 0.618 0.00 0.00 +0.041 C ENDBRANCH 42 49 ENDBRANCH 37 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 16