REMARK Name = BDB045642 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.149 0.914 -0.773 0.00 0.00 +0.164 A ATOM 2 S LIG 1 -0.636 -0.146 0.340 0.00 0.00 -0.052 S ATOM 3 C LIG 1 -2.062 -0.133 -0.615 0.00 0.00 +0.041 A ATOM 4 C LIG 1 -1.851 0.696 -1.700 0.00 0.00 +0.129 A ATOM 5 N LIG 1 -0.613 1.303 -1.774 0.00 0.00 -0.232 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -3.243 -0.925 -0.256 0.00 0.00 -0.010 A ATOM 7 C LIG 1 -3.656 -1.081 1.074 0.00 0.00 +0.011 A ATOM 8 C LIG 1 -4.796 -1.830 1.389 0.00 0.00 +0.024 A ATOM 9 C LIG 1 -5.561 -2.426 0.382 0.00 0.00 +0.035 A ATOM 10 C LIG 1 -5.144 -2.294 -0.943 0.00 0.00 +0.024 A ATOM 11 C LIG 1 -4.003 -1.544 -1.258 0.00 0.00 +0.011 A BRANCH 9 12 ATOM 12 N LIG 1 -6.690 -3.167 0.786 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -6.651 -3.529 1.733 0.00 0.00 +0.156 HD ATOM 14 C LIG 1 -7.629 -3.810 0.047 0.00 0.00 +0.309 C ATOM 15 N LIG 1 -8.087 -3.308 -1.120 0.00 0.00 -0.251 N ATOM 16 H LIG 1 -8.611 -3.958 -1.691 0.00 0.00 +0.158 HD ATOM 17 O LIG 1 -8.081 -4.879 0.465 0.00 0.00 -0.252 OA BRANCH 15 18 ATOM 18 C LIG 1 -8.386 -1.993 -1.419 0.00 0.00 +0.169 A ATOM 19 N LIG 1 -8.947 -1.703 -2.598 0.00 0.00 -0.063 NA ATOM 20 O LIG 1 -9.137 -0.335 -2.611 0.00 0.00 -0.358 OA ATOM 21 C LIG 1 -8.713 0.189 -1.432 0.00 0.00 +0.136 A ATOM 22 C LIG 1 -8.855 1.645 -1.271 0.00 0.00 +0.089 C ATOM 23 C LIG 1 -8.240 -0.825 -0.636 0.00 0.00 +0.091 A ENDBRANCH 15 18 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 1 24 ATOM 24 N LIG 1 1.402 1.409 -0.625 0.00 0.00 -0.279 N ATOM 25 H LIG 1 1.666 2.009 -1.397 0.00 0.00 +0.155 HD BRANCH 24 31 ATOM 26 C LIG 1 3.490 -2.692 0.833 0.00 0.00 +0.088 C ATOM 27 C LIG 1 3.566 -1.226 0.540 0.00 0.00 +0.130 A ATOM 28 N LIG 1 4.721 -0.598 0.810 0.00 0.00 -0.218 NA ATOM 29 C LIG 1 4.793 0.721 0.573 0.00 0.00 +0.127 A ATOM 30 C LIG 1 3.685 1.401 0.098 0.00 0.00 +0.087 A ATOM 31 C LIG 1 2.524 0.688 -0.153 0.00 0.00 +0.130 A ATOM 32 N LIG 1 2.461 -0.631 0.069 0.00 0.00 -0.217 NA BRANCH 29 33 ATOM 33 N LIG 1 5.978 1.391 0.861 0.00 0.00 -0.313 N ATOM 34 C LIG 1 7.040 0.594 1.500 0.00 0.00 +0.122 C ATOM 35 C LIG 1 8.204 1.521 1.915 0.00 0.00 +0.103 C ATOM 36 N LIG 1 8.852 2.224 0.784 0.00 0.00 -0.302 NA ATOM 37 C LIG 1 9.376 3.517 1.214 0.00 0.00 +0.105 C ATOM 38 C LIG 1 7.939 2.353 -0.368 0.00 0.00 +0.103 C ATOM 39 C LIG 1 6.433 2.473 -0.031 0.00 0.00 +0.122 C ENDBRANCH 29 33 ENDBRANCH 24 31 ENDBRANCH 1 24 TORSDOF 6