REMARK Name = LIG000453 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.399 0.150 0.021 0.00 0.00 +0.076 C ATOM 2 C LIG 1 0.191 -1.232 -0.435 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -0.725 -2.106 0.124 0.00 0.00 +0.097 A ATOM 4 S LIG 1 -0.588 -3.685 -0.456 0.00 0.00 -0.075 S ATOM 5 C LIG 1 0.596 -3.242 -1.595 0.00 0.00 -0.008 A ATOM 6 C LIG 1 1.139 -4.274 -2.531 0.00 0.00 +0.052 C ATOM 7 N LIG 1 -1.739 -1.784 1.032 0.00 0.00 -0.275 N ATOM 8 C LIG 1 -2.311 -0.528 1.147 0.00 0.00 +0.164 A ATOM 9 N LIG 1 -3.253 -0.538 2.065 0.00 0.00 -0.132 NA ATOM 10 N LIG 1 -3.338 -1.801 2.566 0.00 0.00 -0.134 NA ATOM 11 C LIG 1 -1.978 0.633 0.270 0.00 0.00 +0.184 C ATOM 12 C LIG 1 -2.444 -2.552 1.955 0.00 0.00 +0.135 A ATOM 13 C LIG 1 -2.198 -3.973 2.297 0.00 0.00 +0.088 C ATOM 14 C LIG 1 0.908 -1.891 -1.523 0.00 0.00 -0.029 A ATOM 15 C LIG 1 1.868 -1.219 -2.461 0.00 0.00 +0.045 C ATOM 16 N LIG 1 -0.553 0.966 0.303 0.00 0.00 -0.271 NA ENDROOT BRANCH 1 20 ATOM 17 C LIG 1 4.422 1.618 0.552 0.00 0.00 +0.033 A ATOM 18 C LIG 1 4.124 0.279 0.812 0.00 0.00 +0.024 A ATOM 19 C LIG 1 2.821 -0.209 0.644 0.00 0.00 +0.012 A ATOM 20 C LIG 1 1.803 0.639 0.197 0.00 0.00 +0.001 A ATOM 21 C LIG 1 2.091 1.986 -0.044 0.00 0.00 +0.012 A ATOM 22 C LIG 1 3.393 2.469 0.130 0.00 0.00 +0.024 A BRANCH 17 24 ATOM 23 C LIG 1 6.876 1.538 1.066 0.00 0.00 +0.217 C ATOM 24 N LIG 1 5.705 2.183 0.700 0.00 0.00 -0.286 N ATOM 25 H LIG 1 5.777 3.175 0.507 0.00 0.00 +0.155 HD ATOM 26 O LIG 1 7.004 0.343 1.306 0.00 0.00 -0.275 OA BRANCH 23 28 ATOM 27 C LIG 1 9.342 1.836 1.542 0.00 0.00 +0.013 C ATOM 28 C LIG 1 8.044 2.510 1.135 0.00 0.00 +0.093 C ENDBRANCH 23 28 ENDBRANCH 17 24 ENDBRANCH 1 20 BRANCH 11 29 ATOM 29 C LIG 1 -2.496 0.528 -1.161 0.00 0.00 +0.155 C BRANCH 29 30 ATOM 30 C LIG 1 -3.984 0.305 -1.196 0.00 0.00 +0.310 C ATOM 31 O LIG 1 -4.495 -0.708 -1.652 0.00 0.00 -0.251 OA BRANCH 30 32 ATOM 32 O LIG 1 -4.639 1.381 -0.691 0.00 0.00 -0.459 OA BRANCH 32 33 ATOM 33 C LIG 1 -6.083 1.372 -0.555 0.00 0.00 +0.105 C ATOM 34 C LIG 1 -6.770 1.279 -1.922 0.00 0.00 +0.055 C ATOM 35 C LIG 1 -6.547 0.262 0.395 0.00 0.00 +0.055 C ATOM 36 C LIG 1 -6.424 2.731 0.074 0.00 0.00 +0.055 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 11 29 TORSDOF 7