REMARK Name = BDB025553 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.634 -1.353 -1.861 0.00 0.00 +0.061 C ATOM 2 C LIG 1 -1.524 -1.354 -3.091 0.00 0.00 +0.021 C ATOM 3 C LIG 1 -0.938 -2.645 -2.603 0.00 0.00 +0.021 C ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 0.811 -0.770 -2.023 0.00 0.00 +0.095 A ATOM 5 N LIG 1 1.611 -1.028 -3.103 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 2.766 -0.402 -2.919 0.00 0.00 -0.065 NA ATOM 7 N LIG 1 2.696 0.248 -1.736 0.00 0.00 -0.239 N ATOM 8 C LIG 1 1.475 0.059 -1.150 0.00 0.00 +0.135 A BRANCH 7 9 ATOM 9 C LIG 1 3.830 1.074 -1.295 0.00 0.00 +0.200 C BRANCH 9 10 ATOM 10 C LIG 1 4.212 0.673 0.154 0.00 0.00 +0.241 C ATOM 11 N LIG 1 5.121 1.521 0.819 0.00 0.00 -0.286 N ATOM 12 C LIG 1 6.419 0.879 1.129 0.00 0.00 +0.164 C ATOM 13 C LIG 1 6.264 0.327 2.543 0.00 0.00 +0.065 C ATOM 14 C LIG 1 5.472 1.437 3.219 0.00 0.00 +0.134 C ATOM 15 C LIG 1 4.571 1.987 2.105 0.00 0.00 +0.140 C ATOM 16 O LIG 1 3.840 -0.368 0.699 0.00 0.00 -0.273 OA BRANCH 12 17 ATOM 17 C LIG 1 6.988 -0.059 0.042 0.00 0.00 +0.234 C ATOM 18 N LIG 1 7.610 -1.203 0.480 0.00 0.00 -0.310 N ATOM 19 H LIG 1 7.744 -1.376 1.465 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 6.915 0.238 -1.151 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 8.192 -2.154 -0.440 0.00 0.00 +0.139 C BRANCH 21 22 ATOM 22 C LIG 1 9.679 -1.943 -0.560 0.00 0.00 -0.030 A ATOM 23 C LIG 1 10.567 -2.554 0.335 0.00 0.00 +0.006 A ATOM 24 C LIG 1 11.945 -2.340 0.223 0.00 0.00 +0.009 A ATOM 25 C LIG 1 12.451 -1.509 -0.784 0.00 0.00 -0.010 A ATOM 26 C LIG 1 11.565 -0.888 -1.672 0.00 0.00 +0.009 A ATOM 27 C LIG 1 10.189 -1.099 -1.555 0.00 0.00 +0.006 A BRANCH 25 28 ATOM 28 C LIG 1 13.887 -1.310 -0.919 0.00 0.00 +0.042 A ATOM 29 C LIG 1 14.840 -2.079 -1.571 0.00 0.00 +0.053 A ATOM 30 C LIG 1 14.602 -3.338 -2.326 0.00 0.00 +0.067 C ATOM 31 N LIG 1 16.138 -1.594 -1.486 0.00 0.00 -0.252 NA ATOM 32 C LIG 1 16.149 -0.486 -0.780 0.00 0.00 +0.156 A ATOM 33 S LIG 1 14.635 0.051 -0.191 0.00 0.00 -0.075 S ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 12 17 BRANCH 14 34 ATOM 34 O LIG 1 6.366 2.437 3.711 0.00 0.00 -0.390 OA ATOM 35 H LIG 1 6.703 2.963 2.967 0.00 0.00 +0.210 HD ENDBRANCH 14 34 ENDBRANCH 9 10 BRANCH 9 36 ATOM 36 C LIG 1 3.632 2.602 -1.636 0.00 0.00 -0.007 C ATOM 37 C LIG 1 3.177 2.769 -3.111 0.00 0.00 +0.013 C ATOM 38 C LIG 1 4.962 3.385 -1.513 0.00 0.00 +0.013 C ATOM 39 C LIG 1 2.577 3.278 -0.741 0.00 0.00 +0.013 C ENDBRANCH 9 36 ENDBRANCH 7 9 ENDBRANCH 1 4 BRANCH 1 43 ATOM 40 N LIG 1 -2.639 -0.795 1.179 0.00 0.00 -0.239 N ATOM 41 N LIG 1 -1.639 -1.551 1.673 0.00 0.00 -0.065 NA ATOM 42 N LIG 1 -0.812 -1.826 0.674 0.00 0.00 -0.134 NA ATOM 43 C LIG 1 -1.290 -1.215 -0.449 0.00 0.00 +0.095 A ATOM 44 C LIG 1 -2.444 -0.529 -0.146 0.00 0.00 +0.135 A BRANCH 40 45 ATOM 45 C LIG 1 -3.764 -0.448 2.044 0.00 0.00 +0.200 C BRANCH 45 48 ATOM 46 C LIG 1 -6.129 -2.501 -0.230 0.00 0.00 +0.164 C ATOM 47 N LIG 1 -5.072 -2.130 0.732 0.00 0.00 -0.286 N ATOM 48 C LIG 1 -5.093 -0.896 1.391 0.00 0.00 +0.241 C ATOM 49 O LIG 1 -6.141 -0.253 1.476 0.00 0.00 -0.273 OA ATOM 50 C LIG 1 -5.009 -3.270 1.645 0.00 0.00 +0.140 C ATOM 51 C LIG 1 -6.494 -3.612 1.881 0.00 0.00 +0.134 C ATOM 52 C LIG 1 -7.231 -3.138 0.620 0.00 0.00 +0.065 C BRANCH 46 55 ATOM 53 N LIG 1 -6.867 -0.256 -0.998 0.00 0.00 -0.310 N ATOM 54 H LIG 1 -6.831 -0.015 -0.009 0.00 0.00 +0.149 HD ATOM 55 C LIG 1 -6.661 -1.565 -1.339 0.00 0.00 +0.234 C ATOM 56 O LIG 1 -6.992 -2.017 -2.436 0.00 0.00 -0.274 OA BRANCH 53 57 ATOM 57 C LIG 1 -7.564 0.671 -1.858 0.00 0.00 +0.139 C BRANCH 57 61 ATOM 58 C LIG 1 -11.624 1.169 -0.429 0.00 0.00 -0.010 A ATOM 59 C LIG 1 -10.574 1.920 0.119 0.00 0.00 +0.009 A ATOM 60 C LIG 1 -9.265 1.769 -0.350 0.00 0.00 +0.006 A ATOM 61 C LIG 1 -8.980 0.864 -1.379 0.00 0.00 -0.030 A ATOM 62 C LIG 1 -10.022 0.102 -1.921 0.00 0.00 +0.006 A ATOM 63 C LIG 1 -11.331 0.260 -1.456 0.00 0.00 +0.009 A BRANCH 58 66 ATOM 64 C LIG 1 -13.681 -1.095 0.646 0.00 0.00 +0.067 C ATOM 65 C LIG 1 -13.907 0.368 0.511 0.00 0.00 +0.053 A ATOM 66 C LIG 1 -12.998 1.321 0.063 0.00 0.00 +0.042 A ATOM 67 S LIG 1 -13.731 2.879 0.123 0.00 0.00 -0.075 S ATOM 68 C LIG 1 -15.162 2.173 0.731 0.00 0.00 +0.156 A ATOM 69 N LIG 1 -15.151 0.868 0.879 0.00 0.00 -0.252 NA ENDBRANCH 58 66 ENDBRANCH 57 61 ENDBRANCH 53 57 ENDBRANCH 46 55 BRANCH 51 70 ATOM 70 O LIG 1 -6.982 -2.901 3.023 0.00 0.00 -0.390 OA ATOM 71 H LIG 1 -7.105 -1.964 2.779 0.00 0.00 +0.210 HD ENDBRANCH 51 70 ENDBRANCH 45 48 BRANCH 45 72 ATOM 72 C LIG 1 -3.725 1.038 2.563 0.00 0.00 -0.007 C ATOM 73 C LIG 1 -2.338 1.350 3.179 0.00 0.00 +0.013 C ATOM 74 C LIG 1 -3.995 2.072 1.453 0.00 0.00 +0.013 C ATOM 75 C LIG 1 -4.762 1.240 3.694 0.00 0.00 +0.013 C ENDBRANCH 45 72 ENDBRANCH 40 45 ENDBRANCH 1 43 TORSDOF 18