REMARK Name = BDB062784 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.698 -0.359 -0.124 0.00 0.00 +0.060 A ATOM 2 C LIG 1 1.271 -1.045 1.043 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -0.121 -1.141 1.327 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -0.505 -1.842 2.498 0.00 0.00 +0.010 A ATOM 5 C LIG 1 0.426 -2.425 3.359 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.777 -2.322 3.080 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.043 -0.528 0.428 0.00 0.00 +0.060 A ATOM 8 C LIG 1 -0.586 0.188 -0.683 0.00 0.00 +0.027 A ATOM 9 C LIG 1 2.191 -1.639 1.939 0.00 0.00 +0.010 A ATOM 10 C LIG 1 0.772 0.274 -0.959 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 3.119 -0.280 -0.444 0.00 0.00 -0.194 N BRANCH 11 12 ATOM 12 S LIG 1 3.770 1.281 -0.073 0.00 0.00 +0.075 S ATOM 13 O LIG 1 3.364 1.647 1.268 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 3.505 2.155 -1.198 0.00 0.00 -0.150 OA BRANCH 12 18 ATOM 15 C LIG 1 8.271 0.519 0.143 0.00 0.00 +0.120 A ATOM 16 C LIG 1 7.717 1.105 -0.999 0.00 0.00 +0.047 A ATOM 17 C LIG 1 6.342 1.348 -1.070 0.00 0.00 +0.032 A ATOM 18 C LIG 1 5.520 0.984 -0.002 0.00 0.00 +0.109 A ATOM 19 C LIG 1 6.066 0.424 1.156 0.00 0.00 +0.032 A ATOM 20 C LIG 1 7.440 0.189 1.219 0.00 0.00 +0.047 A BRANCH 15 22 ATOM 21 C LIG 1 10.480 0.528 -0.735 0.00 0.00 +0.277 C ATOM 22 O LIG 1 9.592 0.224 0.335 0.00 0.00 -0.495 OA ENDBRANCH 15 22 ENDBRANCH 12 18 ENDBRANCH 11 12 BRANCH 11 23 ATOM 23 C LIG 1 3.455 -0.786 -1.817 0.00 0.00 +0.227 C BRANCH 23 24 ATOM 24 C LIG 1 4.789 -1.502 -1.871 0.00 0.00 +0.230 C ATOM 25 O LIG 1 5.564 -1.408 -2.818 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 5.063 -2.329 -0.820 0.00 0.00 -0.328 N ATOM 27 H LIG 1 4.542 -2.244 0.042 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 5.991 -2.733 -0.782 0.00 0.00 +0.145 HD ENDBRANCH 23 24 ENDBRANCH 11 23 ENDBRANCH 1 11 BRANCH 7 29 ATOM 29 N LIG 1 -2.484 -0.559 0.574 0.00 0.00 -0.194 N BRANCH 29 30 ATOM 30 S LIG 1 -3.107 0.548 1.727 0.00 0.00 +0.075 S ATOM 31 O LIG 1 -3.266 -0.139 2.992 0.00 0.00 -0.150 OA ATOM 32 O LIG 1 -2.375 1.793 1.633 0.00 0.00 -0.150 OA BRANCH 30 33 ATOM 33 C LIG 1 -4.736 0.875 1.088 0.00 0.00 +0.109 A ATOM 34 C LIG 1 -5.850 0.247 1.644 0.00 0.00 +0.030 A ATOM 35 C LIG 1 -7.116 0.499 1.108 0.00 0.00 +0.025 A ATOM 36 C LIG 1 -7.278 1.383 0.031 0.00 0.00 +0.033 A ATOM 37 C LIG 1 -6.155 2.032 -0.489 0.00 0.00 +0.025 A ATOM 38 C LIG 1 -4.884 1.786 0.040 0.00 0.00 +0.030 A BRANCH 36 39 ATOM 39 N LIG 1 -8.588 1.566 -0.457 0.00 0.00 -0.286 N ATOM 40 H LIG 1 -9.316 1.057 0.029 0.00 0.00 +0.155 HD ATOM 41 C LIG 1 -8.980 2.315 -1.552 0.00 0.00 +0.214 C ATOM 42 O LIG 1 -8.249 2.922 -2.327 0.00 0.00 -0.276 OA ATOM 43 C LIG 1 -10.474 2.292 -1.758 0.00 0.00 +0.109 C ENDBRANCH 36 39 ENDBRANCH 30 33 ENDBRANCH 29 30 BRANCH 29 44 ATOM 44 C LIG 1 -3.125 -1.906 0.527 0.00 0.00 +0.227 C BRANCH 44 45 ATOM 45 C LIG 1 -4.288 -1.946 -0.448 0.00 0.00 +0.230 C ATOM 46 O LIG 1 -5.290 -2.630 -0.268 0.00 0.00 -0.274 OA ATOM 47 N LIG 1 -4.136 -1.213 -1.592 0.00 0.00 -0.328 N ATOM 48 H LIG 1 -4.952 -1.131 -2.187 0.00 0.00 +0.145 HD ATOM 49 H LIG 1 -3.470 -0.452 -1.605 0.00 0.00 +0.145 HD ENDBRANCH 44 45 ENDBRANCH 29 44 ENDBRANCH 7 29 TORSDOF 12