@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3440 41 43 1 SMALL USER_CHARGES @ATOM 1 N1 -1.2280 -0.1753 0.3507 N.2 1 noname -0.1967 2 C1 -2.2532 0.5457 0.8598 C.2 1 noname 0.0965 3 C2 -0.0950 0.4277 -0.0772 C.2 1 noname 0.0458 4 N2 -2.1532 1.8928 0.9438 N.2 1 noname -0.2288 5 N3 -3.3633 -0.0712 1.2769 N.3 1 noname -0.0782 6 N4 0.9199 -0.3112 -0.5852 N.2 1 noname -0.2224 7 C3 0.0389 1.8318 -0.0001 C.2 1 noname -0.0250 8 C4 -1.0432 2.5519 0.5319 C.2 1 noname 0.0243 9 C5 2.0779 0.2348 -1.0302 C.2 1 noname 0.0450 10 C6 1.2279 2.4299 -0.4531 C.2 1 noname -0.0121 11 N5 3.0139 -0.5962 -1.5142 N.3 1 noname -0.1135 12 C7 2.2679 1.6339 -0.9771 C.2 1 noname -0.0098 13 C8 3.4639 2.2420 -1.4341 C.2 1 noname -0.0538 14 C9 4.5560 2.4090 -0.5410 C.2 1 noname -0.0554 15 C10 3.5639 2.6701 -2.7861 C.2 1 noname -0.0554 16 C11 5.7510 3.0091 -1.0080 C.2 1 noname -0.0697 17 C12 4.4369 1.9550 0.8660 C.3 1 noname 0.0008 18 C13 4.7650 3.2661 -3.2391 C.2 1 noname -0.0697 19 C14 2.4148 2.4861 -3.7061 C.3 1 noname 0.0008 20 C15 5.8389 3.4282 -2.3470 C.2 1 noname -0.0693 21 C16 6.9180 3.2101 -0.1279 C.3 1 noname -0.0032 22 C17 4.9299 3.7242 -4.6322 C.3 1 noname -0.0032 23 H1 -3.4303 -1.0352 1.2169 H 1 noname 0.1273 24 H2 -4.0964 0.4487 1.6399 H 1 noname 0.1273 25 H3 -1.0022 3.5690 0.6099 H 1 noname 0.0848 26 H4 1.3368 3.4450 -0.4011 H 1 noname 0.0638 27 H5 2.8459 -1.5512 -1.5341 H 1 noname 0.1258 28 H6 3.8560 -0.2431 -1.8431 H 1 noname 0.1258 29 H7 5.3379 2.1421 1.4481 H 1 noname 0.0280 30 H8 3.6108 2.4771 1.3501 H 1 noname 0.0280 31 H9 4.2408 0.8820 0.8881 H 1 noname 0.0280 32 H10 2.6157 2.8532 -4.7112 H 1 noname 0.0280 33 H11 2.1717 1.4251 -3.7791 H 1 noname 0.0280 34 H12 1.5477 3.0242 -3.3211 H 1 noname 0.0280 35 H13 6.7029 3.8582 -2.6790 H 1 noname 0.0628 36 H14 7.2610 2.2461 0.2511 H 1 noname 0.0280 37 H15 7.7460 3.6842 -0.6589 H 1 noname 0.0280 38 H16 6.6380 3.8482 0.7111 H 1 noname 0.0280 39 H17 4.1828 4.4873 -4.8572 H 1 noname 0.0280 40 H18 5.9200 4.1533 -4.8001 H 1 noname 0.0280 41 H19 4.8019 2.8812 -5.3122 H 1 noname 0.0280 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 2 8 5 23 1 9 5 24 1 10 6 9 1 11 7 10 2 12 7 8 1 13 8 25 1 14 9 11 1 15 9 12 2 16 10 12 1 17 10 26 1 18 11 27 1 19 11 28 1 20 12 13 1 21 13 14 2 22 13 15 1 23 14 16 1 24 14 17 1 25 15 18 2 26 15 19 1 27 16 20 2 28 16 21 1 29 17 29 1 30 17 30 1 31 17 31 1 32 18 22 1 33 18 20 1 34 19 32 1 35 19 33 1 36 19 34 1 37 20 35 1 38 21 36 1 39 21 37 1 40 21 38 1 41 22 39 1 42 22 40 1 43 22 41 1 @SUBSTRUCTURE 1 noname 1