REMARK Name = BDB004416 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.660 0.179 -1.233 0.00 0.00 +0.232 C ATOM 2 N LIG 1 -0.351 -0.136 -0.356 0.00 0.00 -0.303 N ATOM 3 H LIG 1 -0.172 0.020 0.635 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.473 0.354 -2.438 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.760 -0.009 -0.733 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 -2.278 1.226 0.035 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -3.342 1.874 -0.548 0.00 0.00 -0.310 N ATOM 8 H LIG 1 -3.741 1.498 -1.399 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -1.784 1.566 1.112 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -4.142 2.831 0.186 0.00 0.00 +0.139 C BRANCH 10 11 ATOM 11 C LIG 1 -5.440 2.183 0.598 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -5.479 1.331 1.712 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -6.654 0.653 2.045 0.00 0.00 +0.011 A ATOM 14 C LIG 1 -7.809 0.822 1.274 0.00 0.00 +0.014 A ATOM 15 C LIG 1 -7.788 1.704 0.188 0.00 0.00 +0.011 A ATOM 16 C LIG 1 -6.610 2.376 -0.152 0.00 0.00 +0.006 A BRANCH 14 17 ATOM 17 C LIG 1 -9.040 0.045 1.614 0.00 0.00 +0.116 C ATOM 18 N LIG 1 -9.126 -0.546 2.762 0.00 0.00 -0.285 NA ATOM 19 H LIG 1 -10.028 -1.016 2.838 0.00 0.00 +0.188 HD BRANCH 17 20 ATOM 20 N LIG 1 -10.065 -0.070 0.716 0.00 0.00 -0.343 N ATOM 21 H LIG 1 -10.702 -0.839 0.885 0.00 0.00 +0.144 HD ATOM 22 H LIG 1 -9.791 -0.041 -0.260 0.00 0.00 +0.144 HD ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 -2.524 -1.278 -0.322 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 -3.937 -1.343 -0.911 0.00 0.00 +0.006 C BRANCH 24 25 ATOM 25 C LIG 1 -4.687 -2.644 -0.575 0.00 0.00 -0.009 C ATOM 26 C LIG 1 -6.041 -2.679 -1.296 0.00 0.00 +0.018 C ATOM 27 C LIG 1 -6.792 -3.982 -1.007 0.00 0.00 +0.081 C ATOM 28 N LIG 1 -6.631 -4.496 0.355 0.00 0.00 -0.316 NA ATOM 29 H LIG 1 -5.901 -5.209 0.358 0.00 0.00 +0.122 HD ATOM 30 C LIG 1 -6.257 -3.442 1.294 0.00 0.00 +0.081 C ATOM 31 C LIG 1 -4.892 -2.840 0.942 0.00 0.00 +0.018 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 32 ATOM 32 C LIG 1 2.054 0.317 -0.595 0.00 0.00 +0.162 C BRANCH 32 33 ATOM 33 N LIG 1 2.987 0.857 -1.608 0.00 0.00 -0.182 NA ATOM 34 H LIG 1 2.884 0.443 -2.539 0.00 0.00 +0.148 HD BRANCH 33 35 ATOM 35 S LIG 1 3.238 2.521 -1.677 0.00 0.00 +0.034 S ATOM 36 O LIG 1 3.412 2.967 -0.311 0.00 0.00 -0.158 OA ATOM 37 O LIG 1 4.272 2.696 -2.674 0.00 0.00 -0.158 OA BRANCH 35 38 ATOM 38 C LIG 1 1.682 3.160 -2.328 0.00 0.00 +0.220 C BRANCH 38 39 ATOM 39 C LIG 1 1.786 4.654 -2.486 0.00 0.00 -0.025 A ATOM 40 C LIG 1 1.395 5.509 -1.445 0.00 0.00 +0.005 A ATOM 41 C LIG 1 1.496 6.894 -1.589 0.00 0.00 +0.000 A ATOM 42 C LIG 1 1.988 7.438 -2.773 0.00 0.00 +0.000 A ATOM 43 C LIG 1 2.385 6.599 -3.812 0.00 0.00 +0.000 A ATOM 44 C LIG 1 2.286 5.214 -3.671 0.00 0.00 +0.005 A ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 32 33 BRANCH 32 45 ATOM 45 C LIG 1 2.562 -1.052 -0.115 0.00 0.00 +0.030 C BRANCH 45 46 ATOM 46 C LIG 1 3.608 -0.965 1.009 0.00 0.00 +0.006 C BRANCH 46 53 ATOM 47 C LIG 1 10.836 -2.649 2.427 0.00 0.00 +0.133 C ATOM 48 N LIG 1 9.415 -2.709 2.136 0.00 0.00 -0.292 N ATOM 49 C LIG 1 8.994 -2.060 0.978 0.00 0.00 +0.304 C ATOM 50 N LIG 1 7.630 -1.821 0.863 0.00 0.00 -0.285 N ATOM 51 C LIG 1 7.162 -1.281 -0.412 0.00 0.00 +0.109 C ATOM 52 C LIG 1 5.639 -1.290 -0.498 0.00 0.00 +0.022 C ATOM 53 C LIG 1 4.997 -0.431 0.607 0.00 0.00 -0.008 C ATOM 54 C LIG 1 5.915 -0.320 1.844 0.00 0.00 +0.022 C ATOM 55 C LIG 1 6.783 -1.563 2.033 0.00 0.00 +0.109 C ATOM 56 O LIG 1 9.792 -1.709 0.109 0.00 0.00 -0.252 OA ATOM 57 C LIG 1 8.746 -3.924 2.576 0.00 0.00 +0.133 C ENDBRANCH 46 53 ENDBRANCH 45 46 ENDBRANCH 32 45 ENDBRANCH 1 32 TORSDOF 17