@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444277 67 70 1 SMALL USER_CHARGES @ATOM 1 S1 8.6208 -25.6456 10.8067 S 1 noname -0.1151 2 O1 10.1937 -25.5596 10.5857 O.2 1 noname -0.1974 3 O2 7.9578 -26.4715 11.9937 O.2 1 noname -0.1974 4 N1 8.0258 -24.0736 10.9687 N.3 1 noname 0.0109 5 C1 7.9478 -26.2015 9.3038 C.2 1 noname 0.0183 6 C2 6.6678 -23.8586 11.3238 C.3 1 noname 0.0401 7 C3 8.8347 -22.9346 10.7108 C.3 1 noname 0.0401 8 C4 6.9888 -27.2284 9.2778 C.2 1 noname 0.0207 9 C5 8.3647 -25.6205 8.0939 C.2 1 noname 0.0207 10 C6 6.0028 -22.9916 10.2448 C.3 1 noname 0.0609 11 C7 8.1537 -22.0636 9.6439 C.3 1 noname 0.0609 12 C8 6.4607 -27.6734 8.0539 C.2 1 noname -0.0112 13 C9 7.8337 -26.0644 6.8710 C.2 1 noname -0.0112 14 O3 6.7957 -21.8255 10.0159 O.3 1 noname -0.3785 15 C10 6.8717 -27.1014 6.8330 C.2 1 noname 0.0077 16 N2 6.2917 -27.6273 5.7140 N.3 1 noname -0.1330 17 C11 6.4446 -27.2812 4.4001 C.2 1 noname 0.0962 18 O4 7.2156 -26.3482 4.0862 O.2 1 noname -0.2732 19 C12 5.7946 -28.0172 3.3702 C.2 1 noname 0.0033 20 C13 5.7645 -27.6382 1.9983 C.2 1 noname 0.0811 21 C14 5.2496 -29.2851 3.6742 C.2 1 noname 0.0525 22 N3 5.3535 -28.5521 1.0824 N.2 1 noname -0.2352 23 N4 6.0355 -26.3941 1.4723 N.3 1 noname -0.0822 24 N5 4.8325 -30.1261 2.7013 N.2 1 noname -0.2590 25 C15 4.8995 -29.7830 1.4004 C.2 1 noname 0.0987 26 C16 5.7784 -25.1591 2.1564 C.3 1 noname 0.0282 27 C17 6.4754 -26.2401 0.1145 C.3 1 noname 0.0282 28 N6 4.5004 -30.6559 0.4565 N.3 1 noname -0.0669 29 C18 4.8034 -24.2921 1.3404 C.3 1 noname 0.0599 30 C19 5.4544 -25.4151 -0.6794 C.3 1 noname 0.0599 31 C20 4.5314 -30.3528 -0.9293 C.3 1 noname 0.0029 32 O5 5.2484 -24.1751 -0.0084 O.3 1 noname -0.3786 33 C21 3.9943 -31.5467 -1.7312 C.3 1 noname -0.0404 34 C22 4.0013 -31.2327 -3.2352 C.3 1 noname -0.0549 35 C23 3.4323 -32.4106 -4.0341 C.3 1 noname -0.0653 36 H1 6.6258 -23.3395 12.2828 H 1 noname 0.0469 37 H2 6.1388 -24.8085 11.4078 H 1 noname 0.0469 38 H3 8.9387 -22.3566 11.6288 H 1 noname 0.0469 39 H4 9.8237 -23.2256 10.3599 H 1 noname 0.0469 40 H5 6.6768 -27.6574 10.1498 H 1 noname 0.0639 41 H6 9.0606 -24.8735 8.1049 H 1 noname 0.0639 42 H7 5.9168 -23.5635 9.3189 H 1 noname 0.0580 43 H8 5.0068 -22.6965 10.5769 H 1 noname 0.0580 44 H9 8.1827 -22.5746 8.6800 H 1 noname 0.0580 45 H10 8.6786 -21.1126 9.5589 H 1 noname 0.0580 46 H11 5.7687 -28.4243 8.0579 H 1 noname 0.0639 47 H12 8.1677 -25.6244 6.0170 H 1 noname 0.0639 48 H13 5.6717 -28.3513 5.8821 H 1 noname 0.1374 49 H14 5.2135 -29.6221 4.6362 H 1 noname 0.0849 50 H15 6.7163 -24.6151 2.2824 H 1 noname 0.0459 51 H16 5.3144 -25.3051 3.1304 H 1 noname 0.0459 52 H17 7.4253 -25.7050 0.1185 H 1 noname 0.0459 53 H18 6.6324 -27.1920 -0.3944 H 1 noname 0.0459 54 H19 4.1774 -31.5248 0.7405 H 1 noname 0.1312 55 H20 3.8144 -24.7521 1.3535 H 1 noname 0.0580 56 H21 4.7384 -23.3001 1.7865 H 1 noname 0.0580 57 H22 4.5124 -25.9610 -0.7474 H 1 noname 0.0580 58 H23 5.8354 -25.2261 -1.6833 H 1 noname 0.0580 59 H24 5.5573 -30.1428 -1.2383 H 1 noname 0.0433 60 H25 3.9103 -29.4778 -1.1293 H 1 noname 0.0433 61 H26 2.9734 -31.7617 -1.4152 H 1 noname 0.0279 62 H27 4.6203 -32.4196 -1.5422 H 1 noname 0.0279 63 H28 5.0242 -31.0397 -3.5611 H 1 noname 0.0264 64 H29 3.3933 -30.3477 -3.4241 H 1 noname 0.0264 65 H30 2.4022 -32.5986 -3.7281 H 1 noname 0.0230 66 H31 4.0312 -33.3035 -3.8540 H 1 noname 0.0230 67 H32 3.4522 -32.1726 -5.0970 H 1 noname 0.0230 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 36 1 11 6 37 1 12 7 11 1 13 7 38 1 14 7 39 1 15 8 12 1 16 8 40 1 17 9 13 2 18 9 41 1 19 10 14 1 20 10 42 1 21 10 43 1 22 11 14 1 23 11 44 1 24 11 45 1 25 12 15 2 26 12 46 1 27 13 15 1 28 13 47 1 29 15 16 1 30 16 17 1 31 16 48 1 32 17 18 2 33 17 19 1 34 19 20 2 35 19 21 1 36 20 22 1 37 20 23 1 38 21 24 2 39 21 49 1 40 22 25 2 41 23 26 1 42 23 27 1 43 24 25 1 44 25 28 1 45 26 29 1 46 26 50 1 47 26 51 1 48 27 30 1 49 27 52 1 50 27 53 1 51 28 31 1 52 28 54 1 53 29 32 1 54 29 55 1 55 29 56 1 56 30 32 1 57 30 57 1 58 30 58 1 59 31 33 1 60 31 59 1 61 31 60 1 62 33 34 1 63 33 61 1 64 33 62 1 65 34 35 1 66 34 63 1 67 34 64 1 68 35 65 1 69 35 66 1 70 35 67 1 @SUBSTRUCTURE 1 noname 1