REMARK Name = BDB026591 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.471 -1.480 1.375 0.00 0.00 -0.302 N ATOM 2 H LIG 1 -2.645 -2.459 1.591 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -1.709 -1.242 0.248 0.00 0.00 +0.239 C ATOM 4 O LIG 1 -1.771 -0.196 -0.396 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.731 -2.382 -0.091 0.00 0.00 +0.255 C BRANCH 5 6 ATOM 6 O LIG 1 0.606 -1.979 -0.335 0.00 0.00 -0.368 OA BRANCH 6 7 ATOM 7 C LIG 1 1.261 -1.454 0.825 0.00 0.00 +0.188 C BRANCH 7 8 ATOM 8 C LIG 1 1.598 0.028 0.635 0.00 0.00 +0.188 C BRANCH 8 9 ATOM 9 O LIG 1 2.709 0.151 -0.254 0.00 0.00 -0.374 OA BRANCH 9 10 ATOM 10 C LIG 1 3.141 1.509 -0.394 0.00 0.00 +0.201 C BRANCH 10 11 ATOM 11 C LIG 1 4.280 1.564 -1.412 0.00 0.00 +0.257 C BRANCH 11 12 ATOM 12 O LIG 1 5.437 0.935 -0.843 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 6.347 0.467 -1.745 0.00 0.00 +0.139 A ATOM 14 C LIG 1 7.090 -0.643 -1.370 0.00 0.00 +0.156 A ATOM 15 N LIG 1 8.028 -1.231 -2.149 0.00 0.00 -0.253 NA ATOM 16 C LIG 1 8.269 -0.681 -3.362 0.00 0.00 +0.079 A ATOM 17 C LIG 1 7.578 0.448 -3.811 0.00 0.00 +0.030 A ATOM 18 C LIG 1 6.613 1.030 -2.987 0.00 0.00 +0.049 A BRANCH 16 19 ATOM 19 C LIG 1 9.282 -1.342 -4.282 0.00 0.00 +0.284 C BRANCH 19 20 ATOM 20 O LIG 1 10.074 -2.367 -3.670 0.00 0.00 -0.486 OA BRANCH 20 21 ATOM 21 C LIG 1 11.151 -2.002 -2.909 0.00 0.00 +0.123 A ATOM 22 C LIG 1 11.580 -0.691 -2.671 0.00 0.00 +0.077 A ATOM 23 C LIG 1 12.705 -0.501 -1.855 0.00 0.00 +0.113 A ATOM 24 C LIG 1 13.346 -1.603 -1.316 0.00 0.00 +0.156 A ATOM 25 O LIG 1 14.391 -1.155 -0.562 0.00 0.00 -0.434 OA ATOM 26 C LIG 1 14.338 0.215 -0.698 0.00 0.00 +0.249 A ATOM 27 C LIG 1 12.962 -2.919 -1.525 0.00 0.00 +0.052 A ATOM 28 N LIG 1 13.341 0.648 -1.452 0.00 0.00 -0.207 NA ATOM 29 C LIG 1 11.837 -3.090 -2.341 0.00 0.00 +0.049 A BRANCH 26 30 ATOM 30 C LIG 1 15.344 1.041 -0.048 0.00 0.00 +0.146 A ATOM 31 N LIG 1 15.298 2.333 -0.191 0.00 0.00 -0.164 NA ATOM 32 N LIG 1 16.277 3.098 0.407 0.00 0.00 -0.232 N ATOM 33 C LIG 1 16.179 4.528 0.170 0.00 0.00 +0.176 C ATOM 34 C LIG 1 17.357 2.575 1.104 0.00 0.00 +0.267 A ATOM 35 O LIG 1 18.286 3.227 1.574 0.00 0.00 -0.266 OA ATOM 36 C LIG 1 17.355 1.110 1.281 0.00 0.00 +0.074 A ATOM 37 C LIG 1 16.396 0.354 0.744 0.00 0.00 +0.040 A ENDBRANCH 26 30 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 3 5 BRANCH 1 38 ATOM 38 C LIG 1 -3.589 -0.584 1.709 0.00 0.00 +0.164 C BRANCH 38 41 ATOM 39 C LIG 1 -6.873 -0.930 -0.325 0.00 0.00 +0.164 C ATOM 40 N LIG 1 -5.707 -0.381 0.357 0.00 0.00 -0.286 N ATOM 41 C LIG 1 -4.812 -1.212 0.988 0.00 0.00 +0.237 C ATOM 42 O LIG 1 -4.970 -2.439 0.981 0.00 0.00 -0.274 OA ATOM 43 C LIG 1 -5.538 1.033 0.050 0.00 0.00 +0.140 C ATOM 44 C LIG 1 -6.838 1.443 -0.642 0.00 0.00 +0.134 C ATOM 45 C LIG 1 -7.284 0.150 -1.324 0.00 0.00 +0.065 C BRANCH 39 48 ATOM 46 N LIG 1 -9.022 -2.005 0.120 0.00 0.00 -0.310 N ATOM 47 H LIG 1 -8.931 -2.366 -0.820 0.00 0.00 +0.149 HD ATOM 48 C LIG 1 -8.027 -1.214 0.658 0.00 0.00 +0.234 C ATOM 49 O LIG 1 -8.086 -0.736 1.788 0.00 0.00 -0.274 OA BRANCH 46 50 ATOM 50 C LIG 1 -10.221 -2.325 0.857 0.00 0.00 +0.139 C BRANCH 50 54 ATOM 51 C LIG 1 -13.253 0.716 0.317 0.00 0.00 -0.010 A ATOM 52 C LIG 1 -12.615 0.558 1.557 0.00 0.00 +0.009 A ATOM 53 C LIG 1 -11.634 -0.421 1.726 0.00 0.00 +0.006 A ATOM 54 C LIG 1 -11.282 -1.271 0.661 0.00 0.00 -0.030 A ATOM 55 C LIG 1 -11.914 -1.104 -0.581 0.00 0.00 +0.006 A ATOM 56 C LIG 1 -12.892 -0.121 -0.753 0.00 0.00 +0.009 A BRANCH 51 59 ATOM 57 C LIG 1 -16.422 0.313 -0.075 0.00 0.00 +0.067 C ATOM 58 C LIG 1 -15.656 1.586 -0.047 0.00 0.00 +0.053 A ATOM 59 C LIG 1 -14.288 1.727 0.136 0.00 0.00 +0.042 A ATOM 60 S LIG 1 -13.866 3.393 0.109 0.00 0.00 -0.075 S ATOM 61 C LIG 1 -15.516 3.791 -0.127 0.00 0.00 +0.156 A ATOM 62 N LIG 1 -16.353 2.780 -0.191 0.00 0.00 -0.252 NA ENDBRANCH 51 59 ENDBRANCH 50 54 ENDBRANCH 46 50 ENDBRANCH 39 48 BRANCH 44 63 ATOM 63 O LIG 1 -6.635 2.468 -1.603 0.00 0.00 -0.390 OA ATOM 64 H LIG 1 -7.495 2.684 -1.993 0.00 0.00 +0.210 HD ENDBRANCH 44 63 ENDBRANCH 38 41 BRANCH 38 65 ATOM 65 C LIG 1 -3.768 -0.442 3.255 0.00 0.00 -0.011 C ATOM 66 C LIG 1 -2.459 0.090 3.878 0.00 0.00 +0.013 C ATOM 67 C LIG 1 -4.876 0.580 3.579 0.00 0.00 +0.013 C ATOM 68 C LIG 1 -4.123 -1.777 3.941 0.00 0.00 +0.013 C ENDBRANCH 38 65 ENDBRANCH 1 38 TORSDOF 21