REMARK Name = BDB050962 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.459 1.170 -0.393 0.00 0.00 +0.169 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.439 -0.011 -0.569 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.717 0.236 -0.113 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.839 1.111 0.394 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.069 -1.067 -1.080 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.749 -0.780 0.118 0.00 0.00 +0.114 C BRANCH 6 7 ATOM 7 C LIG 1 -3.544 -1.545 1.445 0.00 0.00 +0.248 C BRANCH 7 8 ATOM 8 P LIG 1 -3.825 -0.535 2.914 0.00 0.00 +0.363 P ATOM 9 O LIG 1 -3.015 0.843 2.685 0.00 0.00 -0.306 OA ATOM 10 C LIG 1 -3.254 1.890 3.613 0.00 0.00 +0.172 C ATOM 11 C LIG 1 -4.651 1.829 4.221 0.00 0.00 +0.057 C ATOM 12 C LIG 1 -5.663 1.289 3.222 0.00 0.00 +0.172 C ATOM 13 O LIG 1 -5.357 -0.036 2.807 0.00 0.00 -0.306 OA ATOM 14 O LIG 1 -3.495 -1.218 4.208 0.00 0.00 -0.256 OA ENDBRANCH 7 8 BRANCH 7 15 ATOM 15 O LIG 1 -2.236 -2.134 1.537 0.00 0.00 -0.378 OA ATOM 16 H LIG 1 -2.115 -2.431 2.460 0.00 0.00 +0.211 HD ENDBRANCH 7 15 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 -3.958 -1.754 -1.063 0.00 0.00 +0.029 C BRANCH 17 18 ATOM 18 C LIG 1 -4.199 -1.088 -2.440 0.00 0.00 -0.009 C ATOM 19 C LIG 1 -5.431 -0.169 -2.484 0.00 0.00 +0.003 C ATOM 20 C LIG 1 -6.748 -0.939 -2.411 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -6.836 -1.997 -3.507 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -5.628 -2.930 -3.502 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -4.312 -2.155 -3.547 0.00 0.00 +0.003 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 N LIG 1 0.841 0.719 -0.903 0.00 0.00 -0.302 N ATOM 25 H LIG 1 0.863 -0.271 -1.138 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 1.998 1.358 -0.531 0.00 0.00 +0.234 C ATOM 27 O LIG 1 1.963 2.451 0.044 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.340 0.734 -0.992 0.00 0.00 +0.165 C BRANCH 28 29 ATOM 29 N LIG 1 4.388 1.204 -0.076 0.00 0.00 -0.288 N ATOM 30 H LIG 1 4.500 2.209 -0.080 0.00 0.00 +0.151 HD ATOM 31 C LIG 1 4.489 0.709 1.198 0.00 0.00 +0.303 C ATOM 32 N LIG 1 5.521 1.267 1.937 0.00 0.00 -0.281 N ATOM 33 C LIG 1 6.764 1.743 1.318 0.00 0.00 +0.137 C ATOM 34 C LIG 1 7.808 0.617 1.329 0.00 0.00 +0.179 C ATOM 35 O LIG 1 8.028 0.129 2.667 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 6.802 -0.364 3.242 0.00 0.00 +0.179 C ATOM 37 C LIG 1 5.742 0.743 3.285 0.00 0.00 +0.137 C ATOM 38 O LIG 1 3.732 -0.150 1.641 0.00 0.00 -0.253 OA ENDBRANCH 28 29 BRANCH 28 39 ATOM 39 C LIG 1 3.328 -0.787 -1.232 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 4.665 -1.351 -1.660 0.00 0.00 -0.045 A ATOM 41 C LIG 1 5.172 -1.100 -2.943 0.00 0.00 +0.004 A ATOM 42 C LIG 1 6.410 -1.618 -3.327 0.00 0.00 +0.000 A ATOM 43 C LIG 1 7.152 -2.392 -2.436 0.00 0.00 +0.000 A ATOM 44 C LIG 1 6.656 -2.650 -1.160 0.00 0.00 +0.000 A ATOM 45 C LIG 1 5.419 -2.132 -0.773 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 28 39 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 46 ATOM 46 C LIG 1 -0.954 2.425 -1.128 0.00 0.00 +0.100 C BRANCH 46 48 ATOM 47 C LIG 1 -0.853 4.215 0.989 0.00 0.00 +0.084 C ATOM 48 S LIG 1 -2.083 3.461 -0.114 0.00 0.00 -0.162 S ENDBRANCH 46 48 ENDBRANCH 1 46 TORSDOF 14