@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440363 55 58 1 SMALL USER_CHARGES @ATOM 1 S1 33.6070 -7.1047 1.4181 S.3 1 noname -0.1184 2 N1 33.4039 -8.6428 2.0722 N.2 1 noname -0.1017 3 C1 31.9238 -7.1517 1.0291 C.2 1 noname 0.0905 4 N2 32.2108 -9.1388 2.0083 N.2 1 noname -0.1297 5 C2 31.3087 -8.3367 1.4212 C.2 1 noname 0.0977 6 C3 29.9436 -8.6897 1.2512 C.2 1 noname -0.0263 7 C4 29.4765 -9.9427 1.7073 C.2 1 noname -0.0185 8 C5 29.0115 -7.8276 0.6293 C.2 1 noname -0.0185 9 C6 28.1314 -10.3186 1.5554 C.2 1 noname -0.0243 10 C7 27.6664 -8.2035 0.4813 C.2 1 noname -0.0243 11 C8 27.1983 -9.4455 0.9534 C.2 1 noname -0.0054 12 N3 25.8692 -9.6805 0.7504 N.3 1 noname -0.1234 13 C9 25.0641 -10.6915 1.1655 C.2 1 noname 0.1246 14 O1 23.8970 -10.6314 0.7185 O.2 1 noname -0.2533 15 N4 25.4390 -11.6695 2.0326 N.3 1 noname -0.1121 16 C10 24.7010 -12.7205 2.4897 C.2 1 noname -0.0192 17 N5 25.1370 -13.6595 3.3658 N.3 1 noname 0.0058 18 C11 23.4018 -13.0775 2.1447 C.2 1 noname 0.0291 19 N6 24.2079 -14.5535 3.5478 N.2 1 noname -0.3044 20 C12 26.3530 -13.7374 3.9959 C.2 1 noname -0.0222 21 C13 23.1168 -14.2475 2.8288 C.2 1 noname 0.0308 22 C14 26.9130 -15.0025 4.2790 C.2 1 noname -0.0466 23 C15 27.0640 -12.5884 4.4090 C.2 1 noname -0.0466 24 C16 21.8516 -15.0174 2.7809 C.3 1 noname 0.0585 25 C17 28.1550 -15.1174 4.9271 C.2 1 noname -0.0625 26 C18 28.3070 -12.6983 5.0541 C.2 1 noname -0.0625 27 C19 21.9366 -16.2644 3.6869 C.3 1 noname -0.0545 28 C20 20.6765 -14.1453 3.2689 C.3 1 noname -0.0545 29 C21 21.5636 -15.4874 1.3388 C.3 1 noname -0.0545 30 C22 28.8630 -13.9653 5.3151 C.2 1 noname -0.0776 31 C23 30.1630 -14.1002 5.9902 C.3 1 noname -0.0059 32 H1 31.4467 -6.3826 0.5612 H 1 noname 0.0779 33 H2 30.1185 -10.6016 2.1514 H 1 noname 0.0630 34 H3 29.2995 -6.9144 0.2773 H 1 noname 0.0630 35 H4 27.8633 -11.2456 1.8674 H 1 noname 0.0639 36 H5 27.0193 -7.5554 0.0303 H 1 noname 0.0639 37 H6 25.4121 -9.0074 0.2215 H 1 noname 0.1385 38 H7 26.3331 -11.6114 2.3807 H 1 noname 0.1398 39 H8 22.7778 -12.5924 1.5028 H 1 noname 0.0674 40 H9 26.4169 -15.8515 4.0040 H 1 noname 0.0643 41 H10 26.6739 -11.6582 4.2560 H 1 noname 0.0643 42 H11 28.5420 -16.0424 5.1141 H 1 noname 0.0626 43 H12 28.8030 -11.8532 5.3392 H 1 noname 0.0626 44 H13 22.1216 -15.9654 4.7210 H 1 noname 0.0240 45 H14 22.7456 -16.9164 3.3550 H 1 noname 0.0240 46 H15 20.9975 -16.8174 3.6440 H 1 noname 0.0240 47 H16 20.5525 -13.2773 2.6199 H 1 noname 0.0240 48 H17 20.8595 -13.8052 4.2900 H 1 noname 0.0240 49 H18 19.7544 -14.7283 3.2530 H 1 noname 0.0240 50 H19 20.6445 -16.0734 1.3199 H 1 noname 0.0240 51 H20 21.4445 -14.6283 0.6759 H 1 noname 0.0240 52 H21 22.3846 -16.1074 0.9748 H 1 noname 0.0240 53 H22 30.5889 -13.1221 6.2243 H 1 noname 0.0279 54 H23 30.0359 -14.6582 6.9193 H 1 noname 0.0279 55 H24 30.8570 -14.6372 5.3422 H 1 noname 0.0279 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 3 5 2 5 3 32 1 6 4 5 1 7 5 6 1 8 6 7 2 9 6 8 1 10 7 9 1 11 7 33 1 12 8 10 2 13 8 34 1 14 9 11 2 15 9 35 1 16 10 11 1 17 10 36 1 18 11 12 1 19 12 13 1 20 12 37 1 21 13 14 2 22 13 15 1 23 15 16 1 24 15 38 1 25 16 17 1 26 16 18 2 27 17 19 1 28 17 20 1 29 18 21 1 30 18 39 1 31 19 21 2 32 20 22 2 33 20 23 1 34 21 24 1 35 22 25 1 36 22 40 1 37 23 26 2 38 23 41 1 39 24 27 1 40 24 28 1 41 24 29 1 42 25 30 2 43 25 42 1 44 26 30 1 45 26 43 1 46 27 44 1 47 27 45 1 48 27 46 1 49 28 47 1 50 28 48 1 51 28 49 1 52 29 50 1 53 29 51 1 54 29 52 1 55 30 31 1 56 31 53 1 57 31 54 1 58 31 55 1 @SUBSTRUCTURE 1 noname 1