@MOLECULE 76972683 47 50 1 SMALL USER_CHARGES @ATOM 1 O1 -2.8362 -5.5045 1.5865 O.2 1 noname -0.2938 2 O2 -1.8522 -2.5426 4.1390 O.3 1 noname -0.3946 3 N1 1.5823 -4.3729 -0.0039 N.3 1 noname -0.2978 4 N2 3.0361 1.1822 -0.7338 N.3 1 noname -0.0863 5 N3 -1.1809 -5.0341 3.0258 N.3 1 noname -0.0742 6 C1 1.1644 -3.1181 -0.6952 C.3 1 noname 0.0390 7 C2 0.3115 -2.3457 0.2575 C.2 1 noname -0.0338 8 C3 2.4152 -2.4112 -1.3154 C.3 1 noname 0.0279 9 C4 -0.8908 -4.4573 0.6267 C.3 1 noname 0.0640 10 C5 0.4450 -5.2397 0.4698 C.3 1 noname 0.0132 11 C6 2.5246 -0.9844 -0.9581 C.2 1 noname -0.0316 12 C7 0.4979 -0.9770 0.5262 C.2 1 noname -0.0209 13 C8 1.5938 -0.3747 -0.1284 C.2 1 noname -0.0232 14 C9 -0.6670 -3.0461 0.8644 C.2 1 noname -0.0507 15 C10 1.9156 0.9729 -0.0239 C.2 1 noname -0.0867 16 C11 2.4464 -4.0411 1.1278 C.3 1 noname -0.0127 17 C12 3.4388 0.0089 -1.2913 C.2 1 noname -0.1250 18 C13 -1.6962 -5.0335 1.7889 C.2 1 noname 0.0427 19 C14 -0.3213 -0.1108 1.3324 C.2 1 noname -0.0415 20 C15 1.0883 1.8264 0.7455 C.2 1 noname -0.0440 21 C16 -0.0263 1.2829 1.4365 C.2 1 noname -0.0472 22 C17 -2.0340 -4.9453 4.1450 C.3 1 noname 0.0344 23 C18 -1.6859 -3.6939 4.9535 C.3 1 noname 0.0587 24 C19 -1.8548 -6.1857 5.0226 C.3 1 noname -0.0471 25 H1 0.5643 -3.4118 -1.5583 H 1 noname 0.0521 26 H2 2.3894 -2.5132 -2.4003 H 1 noname 0.0336 27 H3 3.3397 -2.8847 -0.9852 H 1 noname 0.0336 28 H4 -1.4821 -4.5508 -0.2835 H 1 noname 0.0454 29 H5 0.3028 -6.0654 -0.2274 H 1 noname 0.0441 30 H6 0.7332 -5.6222 1.4489 H 1 noname 0.0441 31 H7 -1.2599 -2.5745 1.5017 H 1 noname 0.0588 32 H8 2.7516 -4.9576 1.6327 H 1 noname 0.0394 33 H9 1.9022 -3.4054 1.8263 H 1 noname 0.0394 34 H10 3.3295 -3.5130 0.7681 H 1 noname 0.0394 35 H11 4.2750 -0.1212 -1.8609 H 1 noname 0.0792 36 H12 -1.1209 -0.4962 1.8348 H 1 noname 0.0629 37 H13 3.4869 2.0353 -0.8333 H 1 noname 0.1522 38 H14 1.2917 2.8243 0.8029 H 1 noname 0.0642 39 H15 -0.6168 1.8878 2.0073 H 1 noname 0.0623 40 H16 -0.2210 -5.0957 3.1514 H 1 noname 0.1314 41 H17 -3.0691 -4.8844 3.8089 H 1 noname 0.0490 42 H18 -2.3453 -3.6252 5.8187 H 1 noname 0.0579 43 H19 -0.6508 -3.7547 5.2896 H 1 noname 0.0579 44 H20 -2.5143 -6.1170 5.8877 H 1 noname 0.0247 45 H21 -2.1028 -7.0772 4.4466 H 1 noname 0.0247 46 H22 -0.8197 -6.2465 5.3587 H 1 noname 0.0247 47 H23 -1.6292 -1.7411 4.6569 H 1 noname 0.2100 @BOND 1 1 18 2 2 2 23 1 3 2 47 1 4 3 6 1 5 3 10 1 6 3 16 1 7 4 15 1 8 4 17 1 9 4 37 1 10 5 18 1 11 22 5 1 12 5 40 1 13 6 7 1 14 6 8 1 15 6 25 1 16 7 12 1 17 7 14 2 18 8 11 1 19 8 26 1 20 8 27 1 21 9 10 1 22 9 14 1 23 9 18 1 24 9 28 1 25 10 29 1 26 10 30 1 27 11 13 1 28 11 17 2 29 12 13 2 30 12 19 1 31 13 15 1 32 14 31 1 33 15 20 2 34 16 32 1 35 16 33 1 36 16 34 1 37 17 35 1 38 19 21 2 39 19 36 1 40 20 21 1 41 20 38 1 42 21 39 1 43 22 23 1 44 22 24 1 45 22 41 1 46 23 42 1 47 23 43 1 48 24 44 1 49 24 45 1 50 24 46 1 @SUBSTRUCTURE 1 noname 1