REMARK Name = LIG001355 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.420 -3.518 -1.894 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -1.622 -3.069 -2.451 0.00 0.00 -0.296 N ATOM 3 C LIG 1 -2.132 -1.705 -2.234 0.00 0.00 +0.130 C ATOM 4 C LIG 1 -3.107 -1.659 -1.030 0.00 0.00 +0.090 C ATOM 5 C LIG 1 -4.211 -2.720 -1.212 0.00 0.00 +0.025 C ATOM 6 C LIG 1 -3.649 -4.112 -1.530 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -2.666 -4.057 -2.698 0.00 0.00 +0.108 C ATOM 8 O LIG 1 -0.220 -4.686 -1.573 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 2.807 -0.759 -1.297 0.00 0.00 +0.034 A ATOM 10 C LIG 1 2.192 -0.869 -2.554 0.00 0.00 +0.024 A ATOM 11 C LIG 1 1.136 -1.763 -2.758 0.00 0.00 +0.015 A ATOM 12 C LIG 1 0.679 -2.547 -1.696 0.00 0.00 +0.037 A ATOM 13 C LIG 1 1.299 -2.464 -0.448 0.00 0.00 +0.015 A ATOM 14 C LIG 1 2.354 -1.565 -0.249 0.00 0.00 +0.024 A BRANCH 9 16 ATOM 15 C LIG 1 4.608 0.452 -0.052 0.00 0.00 +0.241 C ATOM 16 N LIG 1 3.861 0.173 -1.179 0.00 0.00 -0.282 N ATOM 17 H LIG 1 4.085 0.683 -2.021 0.00 0.00 +0.155 HD ATOM 18 O LIG 1 4.500 -0.059 1.054 0.00 0.00 -0.271 OA BRANCH 15 20 ATOM 19 C LIG 1 6.521 1.847 0.629 0.00 0.00 -0.007 C ATOM 20 C LIG 1 5.629 1.509 -0.316 0.00 0.00 +0.064 C BRANCH 19 21 ATOM 21 C LIG 1 7.567 2.908 0.462 0.00 0.00 +0.111 C BRANCH 21 23 ATOM 22 C LIG 1 9.351 1.506 -0.404 0.00 0.00 +0.104 C ATOM 23 N LIG 1 8.921 2.385 0.686 0.00 0.00 -0.305 NA ATOM 24 C LIG 1 9.870 3.490 0.837 0.00 0.00 +0.104 C ENDBRANCH 21 23 ENDBRANCH 19 21 ENDBRANCH 15 20 ENDBRANCH 9 16 ENDBRANCH 1 12 BRANCH 4 25 ATOM 25 N LIG 1 -2.355 -1.887 0.202 0.00 0.00 -0.309 N ATOM 26 H LIG 1 -1.938 -2.807 0.309 0.00 0.00 +0.149 HD BRANCH 25 27 ATOM 27 C LIG 1 -2.955 -1.552 1.397 0.00 0.00 +0.216 A ATOM 28 N LIG 1 -3.853 -0.564 1.451 0.00 0.00 -0.213 NA ATOM 29 C LIG 1 -4.393 -0.267 2.659 0.00 0.00 +0.096 A ATOM 30 C LIG 1 -4.045 -0.932 3.819 0.00 0.00 +0.085 A ATOM 31 CL LIG 1 -4.633 -0.577 5.394 0.00 0.00 -0.080 Cl ATOM 32 C LIG 1 -3.120 -1.935 3.649 0.00 0.00 +0.136 A ATOM 33 N LIG 1 -2.573 -2.267 2.459 0.00 0.00 -0.221 NA BRANCH 29 34 ATOM 34 C LIG 1 -5.358 0.824 2.613 0.00 0.00 +0.027 A ATOM 35 C LIG 1 -5.219 2.119 2.017 0.00 0.00 +0.009 A ATOM 36 C LIG 1 -6.427 2.794 2.201 0.00 0.00 +0.047 A ATOM 37 C LIG 1 -6.640 4.102 1.750 0.00 0.00 +0.026 A ATOM 38 C LIG 1 -5.587 4.740 1.088 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -4.371 4.093 0.884 0.00 0.00 +0.001 A ATOM 40 N LIG 1 -7.274 1.935 2.864 0.00 0.00 -0.360 N ATOM 41 H LIG 1 -8.224 2.158 3.123 0.00 0.00 +0.165 HD ATOM 42 C LIG 1 -4.174 2.786 1.343 0.00 0.00 +0.010 A ATOM 43 C LIG 1 -6.650 0.737 3.097 0.00 0.00 +0.093 A ENDBRANCH 29 34 ENDBRANCH 25 27 ENDBRANCH 4 25 TORSDOF 8