REMARK Name = BDB013271 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.662 1.295 -0.854 0.00 0.00 +0.136 A ATOM 2 C LIG 1 -2.502 0.180 -1.063 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -3.435 -0.179 -0.055 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -4.163 -1.381 -0.243 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -4.043 -2.153 -1.402 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -3.179 -1.753 -2.408 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -3.538 0.648 1.104 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -2.656 1.719 1.296 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -2.412 -0.604 -2.236 0.00 0.00 +0.012 A ATOM 10 C LIG 1 -1.738 2.059 0.311 0.00 0.00 +0.049 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -4.484 0.452 2.132 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.217 0.714 3.075 0.00 0.00 +0.156 HD ATOM 13 C LIG 1 -5.831 0.193 2.056 0.00 0.00 +0.308 C ATOM 14 N LIG 1 -6.407 0.380 0.830 0.00 0.00 -0.266 N ATOM 15 H LIG 1 -5.860 0.913 0.164 0.00 0.00 +0.156 HD ATOM 16 O LIG 1 -6.423 -0.102 3.091 0.00 0.00 -0.252 OA BRANCH 14 17 ATOM 17 C LIG 1 -7.755 0.189 0.457 0.00 0.00 +0.079 A ATOM 18 C LIG 1 -8.165 0.707 -0.781 0.00 0.00 +0.163 A ATOM 19 C LIG 1 -9.500 0.615 -1.196 0.00 0.00 +0.091 A ATOM 20 C LIG 1 -10.422 -0.028 -0.370 0.00 0.00 +0.032 A ATOM 21 C LIG 1 -10.037 -0.616 0.855 0.00 0.00 -0.038 A ATOM 22 C LIG 1 -8.688 -0.490 1.248 0.00 0.00 +0.031 A BRANCH 21 23 ATOM 23 C LIG 1 -11.088 -1.335 1.724 0.00 0.00 -0.013 C ATOM 24 C LIG 1 -12.174 -0.328 2.161 0.00 0.00 +0.015 C ATOM 25 C LIG 1 -11.747 -2.471 0.911 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -10.512 -1.972 3.009 0.00 0.00 +0.015 C ENDBRANCH 21 23 BRANCH 18 27 ATOM 27 O LIG 1 -7.251 1.387 -1.561 0.00 0.00 -0.491 OA ATOM 28 C LIG 1 -6.627 0.506 -2.499 0.00 0.00 +0.277 C ENDBRANCH 18 27 BRANCH 19 29 ATOM 29 N LIG 1 -9.887 1.271 -2.406 0.00 0.00 -0.217 N ATOM 30 H LIG 1 -9.189 1.902 -2.805 0.00 0.00 +0.173 HD BRANCH 29 31 ATOM 31 S LIG 1 -10.875 0.551 -3.546 0.00 0.00 +0.040 S ATOM 32 O LIG 1 -10.812 1.404 -4.714 0.00 0.00 -0.155 OA ATOM 33 O LIG 1 -12.143 0.194 -2.951 0.00 0.00 -0.155 OA ATOM 34 C LIG 1 -10.000 -0.951 -3.942 0.00 0.00 +0.218 C ENDBRANCH 29 31 ENDBRANCH 19 29 ENDBRANCH 14 17 ENDBRANCH 7 11 BRANCH 1 35 ATOM 35 O LIG 1 -0.780 1.679 -1.841 0.00 0.00 -0.455 OA BRANCH 35 40 ATOM 36 C LIG 1 2.506 0.517 -0.566 0.00 0.00 +0.126 A ATOM 37 N LIG 1 3.324 1.210 -1.386 0.00 0.00 -0.240 NA ATOM 38 C LIG 1 2.770 2.016 -2.317 0.00 0.00 +0.116 A ATOM 39 C LIG 1 1.411 2.184 -2.476 0.00 0.00 +0.066 A ATOM 40 C LIG 1 0.568 1.487 -1.623 0.00 0.00 +0.133 A ATOM 41 C LIG 1 1.119 0.640 -0.661 0.00 0.00 +0.090 A BRANCH 36 42 ATOM 42 N LIG 1 3.015 -0.329 0.451 0.00 0.00 -0.299 N ATOM 43 H LIG 1 2.470 -1.183 0.486 0.00 0.00 +0.154 HD BRANCH 42 48 ATOM 44 C LIG 1 6.705 0.095 1.083 0.00 0.00 +0.134 A ATOM 45 C LIG 1 6.955 -1.024 1.897 0.00 0.00 +0.078 A ATOM 46 C LIG 1 5.892 -1.890 2.193 0.00 0.00 +0.018 A ATOM 47 C LIG 1 4.609 -1.656 1.688 0.00 0.00 +0.024 A ATOM 48 C LIG 1 4.346 -0.553 0.868 0.00 0.00 +0.036 A ATOM 49 C LIG 1 5.399 0.335 0.618 0.00 0.00 +0.069 A BRANCH 45 50 ATOM 50 C LIG 1 8.288 -1.385 2.485 0.00 0.00 +0.248 C ATOM 51 N LIG 1 9.362 -0.590 2.168 0.00 0.00 -0.310 N ATOM 52 H LIG 1 9.242 0.136 1.465 0.00 0.00 +0.149 HD ATOM 53 O LIG 1 8.400 -2.373 3.206 0.00 0.00 -0.270 OA BRANCH 51 54 ATOM 54 C LIG 1 10.717 -0.941 2.537 0.00 0.00 +0.120 C BRANCH 54 55 ATOM 55 C LIG 1 11.721 0.153 2.126 0.00 0.00 +0.103 C BRANCH 55 56 ATOM 56 N LIG 1 11.627 0.569 0.707 0.00 0.00 -0.301 NA ATOM 57 C LIG 1 12.488 1.730 0.427 0.00 0.00 +0.087 C ATOM 58 C LIG 1 13.835 1.363 -0.192 0.00 0.00 +0.046 C ATOM 59 C LIG 1 13.652 0.592 -1.501 0.00 0.00 +0.117 C ATOM 60 C LIG 1 12.297 -0.108 -1.593 0.00 0.00 +0.046 C ATOM 61 C LIG 1 11.843 -0.563 -0.211 0.00 0.00 +0.087 C BRANCH 59 62 ATOM 62 O LIG 1 13.812 1.467 -2.618 0.00 0.00 -0.392 OA ATOM 63 H LIG 1 13.091 2.121 -2.593 0.00 0.00 +0.210 HD ENDBRANCH 59 62 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 51 54 ENDBRANCH 45 50 BRANCH 44 65 ATOM 64 C LIG 1 7.663 1.657 -0.432 0.00 0.00 +0.277 C ATOM 65 O LIG 1 7.745 0.949 0.803 0.00 0.00 -0.494 OA ENDBRANCH 44 65 ENDBRANCH 42 48 ENDBRANCH 36 42 ENDBRANCH 35 40 ENDBRANCH 1 35 TORSDOF 16