@MOLECULE 71587747 40 40 1 SMALL USER_CHARGES @ATOM 1 O1 1.9314 3.5981 0.2538 O.3 1 noname -0.2870 2 C1 -0.5516 -1.5113 -0.4661 C.3 1 noname 0.0164 3 C2 -1.1185 -2.0712 0.9412 C.3 1 noname -0.0324 4 C3 -1.7963 -3.5023 0.8748 C.3 1 noname -0.0499 5 C4 -2.1289 -1.0440 1.6172 C.3 1 noname -0.0525 6 C5 0.1047 -0.1510 -0.2415 C.2 1 noname -0.0662 7 C6 -1.7204 -1.4281 -1.5214 C.3 1 noname -0.0555 8 C7 0.5453 -2.4007 -1.1577 C.3 1 noname -0.0555 9 C8 -0.9409 -4.7293 0.4419 C.3 1 noname -0.0558 10 C9 -2.6628 -1.3476 3.0318 C.3 1 noname -0.0651 11 C10 1.4781 -0.0284 0.1317 C.2 1 noname -0.0517 12 C11 -0.6172 1.0545 -0.3687 C.2 1 noname -0.0517 13 C12 -1.6583 -6.0740 0.2945 C.3 1 noname -0.0654 14 C13 2.1054 1.2236 0.2542 C.2 1 noname -0.0330 15 C14 -0.0238 2.3097 -0.1910 C.2 1 noname -0.0330 16 C15 1.3404 2.3988 0.1032 C.2 1 noname -0.0079 17 H1 -0.2566 -2.1353 1.6227 H 1 noname 0.0311 18 H2 -2.6516 -3.4297 0.2095 H 1 noname 0.0269 19 H3 -2.1973 -3.7574 1.8673 H 1 noname 0.0269 20 H4 -3.0039 -0.9190 0.9823 H 1 noname 0.0267 21 H5 -1.6755 -0.0660 1.7445 H 1 noname 0.0267 22 H6 1.1064 -1.8430 -1.9001 H 1 noname 0.0239 23 H7 0.1608 -3.2246 -1.7410 H 1 noname 0.0239 24 H8 1.2676 -2.7832 -0.4314 H 1 noname 0.0239 25 H9 -1.3610 -1.0147 -2.4578 H 1 noname 0.0239 26 H10 -2.5484 -0.8138 -1.2024 H 1 noname 0.0239 27 H11 -2.1389 -2.4022 -1.7357 H 1 noname 0.0239 28 H12 -0.5196 -4.6279 -0.5225 H 1 noname 0.0264 29 H13 -0.1082 -4.8275 1.1383 H 1 noname 0.0264 30 H14 -3.3375 -0.5505 3.3443 H 1 noname 0.0230 31 H15 -3.2006 -2.2956 3.0215 H 1 noname 0.0230 32 H16 -1.8278 -1.4110 3.7295 H 1 noname 0.0230 33 H17 2.0641 -0.8478 0.2842 H 1 noname 0.0626 34 H18 -1.6235 1.0585 -0.5628 H 1 noname 0.0626 35 H19 -0.9419 -6.8365 -0.0111 H 1 noname 0.0230 36 H20 -2.4408 -5.9877 -0.4595 H 1 noname 0.0230 37 H21 -2.1031 -6.3551 1.2491 H 1 noname 0.0230 38 H22 3.0967 1.2720 0.4659 H 1 noname 0.0650 39 H23 -0.5888 3.1559 -0.2906 H 1 noname 0.0650 40 H24 1.2694 4.3079 0.1181 H 1 noname 0.2181 @BOND 1 1 16 1 2 1 40 1 3 2 3 1 4 2 6 1 5 2 7 1 6 2 8 1 7 3 4 1 8 3 5 1 9 3 17 1 10 4 9 1 11 4 18 1 12 4 19 1 13 5 10 1 14 5 20 1 15 5 21 1 16 6 11 2 17 6 12 1 18 7 25 1 19 7 26 1 20 7 27 1 21 8 22 1 22 8 23 1 23 8 24 1 24 9 13 1 25 9 28 1 26 9 29 1 27 10 30 1 28 10 31 1 29 10 32 1 30 11 14 1 31 11 33 1 32 12 15 2 33 12 34 1 34 13 35 1 35 13 36 1 36 13 37 1 37 14 16 2 38 14 38 1 39 15 16 1 40 15 39 1 @SUBSTRUCTURE 1 noname 1