@MOLECULE 118536028 49 50 1 SMALL USER_CHARGES @ATOM 1 O1 0.3667 0.2318 1.8495 O.3 1 noname -0.2771 2 O2 1.1367 2.0422 -3.2652 O.3 1 noname -0.2659 3 O3 -7.4461 -0.4273 1.1414 O.3 1 noname -0.2753 4 O4 3.4232 3.0992 -0.3223 O.3 1 noname -0.2239 5 O5 1.9418 4.1593 -1.1106 O.2 1 noname -0.2545 6 N1 -3.4249 -1.4763 0.3216 N.3 1 noname -0.3122 7 N2 2.4953 3.1367 -1.1813 N.2 1 noname -0.1982 8 C1 -1.0922 -0.9777 -0.2072 C.3 1 noname 0.0247 9 C2 -2.4790 -0.3915 0.0648 C.3 1 noname -0.0003 10 C3 -0.1476 0.1056 -0.4637 C.2 1 noname -0.0206 11 C4 -4.7501 -0.9160 0.5815 C.3 1 noname 0.0232 12 C5 0.5563 0.6778 0.5895 C.2 1 noname -0.0031 13 C6 0.0477 0.5648 -1.7610 C.2 1 noname -0.0108 14 C7 -5.6947 -1.9994 0.8379 C.2 1 noname -0.0191 15 C8 0.9470 1.5962 -2.0052 C.2 1 noname 0.0305 16 C9 1.4556 1.7091 0.3453 C.2 1 noname 0.0246 17 C10 1.6510 2.1683 -0.9520 C.2 1 noname 0.0429 18 C11 -7.0263 -1.7100 1.1122 C.2 1 noname 0.0077 19 C12 -5.2624 -3.3201 0.8079 C.2 1 noname -0.0436 20 C13 -7.9256 -2.7414 1.3564 C.2 1 noname -0.0289 21 C14 -6.1617 -4.3515 1.0520 C.2 1 noname -0.0706 22 C15 -7.4933 -4.0621 1.3263 C.2 1 noname -0.0516 23 C16 1.2810 -0.8199 2.1220 C.3 1 noname 0.0423 24 C17 2.1840 1.3032 -3.8762 C.3 1 noname 0.0424 25 C18 -7.8762 -0.0404 -0.1554 C.3 1 noname 0.0423 26 H1 -1.1389 -1.6327 -1.0772 H 1 noname 0.0330 27 H2 -0.7628 -1.5492 0.6606 H 1 noname 0.0330 28 H3 -2.8085 0.1800 -0.8030 H 1 noname 0.0431 29 H4 -2.4324 0.2635 0.9348 H 1 noname 0.0431 30 H5 -3.1160 -2.0121 1.1352 H 1 noname 0.1225 31 H6 -5.0795 -0.3446 -0.2863 H 1 noname 0.0479 32 H7 -4.7034 -0.2611 1.4515 H 1 noname 0.0479 33 H8 -0.4689 0.1449 -2.5338 H 1 noname 0.0655 34 H9 1.9722 2.1290 1.1181 H 1 noname 0.0685 35 H10 -4.2852 -3.5324 0.6066 H 1 noname 0.0626 36 H11 -8.9027 -2.5291 1.5576 H 1 noname 0.0650 37 H12 -5.8445 -5.3206 1.0300 H 1 noname 0.0622 38 H13 -8.1532 -4.8189 1.5055 H 1 noname 0.0623 39 H14 1.1278 -1.1800 3.1394 H 1 noname 0.0535 40 H15 1.1158 -1.6363 1.4189 H 1 noname 0.0535 41 H16 2.3012 -0.4508 2.0170 H 1 noname 0.0535 42 H17 2.3372 1.6633 -4.8935 H 1 noname 0.0535 43 H18 1.9168 0.2468 -3.9011 H 1 noname 0.0535 44 H19 3.1021 1.4323 -3.3030 H 1 noname 0.0535 45 H20 -8.2152 0.9953 -0.1318 H 1 noname 0.0535 46 H21 -8.6965 -0.6840 -0.4733 H 1 noname 0.0535 47 H22 -7.0471 -0.1354 -0.8566 H 1 noname 0.0535 48 H23 4.0572 3.8263 -0.4945 H 1 noname 0.2597 49 H24 2.8585 3.0373 -2.0371 H 1 noname 0.2776 @BOND 1 1 12 1 2 1 23 1 3 2 15 1 4 2 24 1 5 3 18 1 6 3 25 1 7 4 7 1 8 4 48 1 9 5 7 2 10 6 9 1 11 6 11 1 12 6 30 1 13 7 17 1 14 7 49 1 15 8 9 1 16 8 10 1 17 8 26 1 18 8 27 1 19 9 28 1 20 9 29 1 21 10 12 1 22 10 13 2 23 11 14 1 24 11 31 1 25 11 32 1 26 12 16 2 27 13 15 1 28 13 33 1 29 14 18 1 30 14 19 2 31 15 17 2 32 16 17 1 33 16 34 1 34 18 20 2 35 19 21 1 36 19 35 1 37 20 22 1 38 20 36 1 39 21 22 2 40 21 37 1 41 22 38 1 42 23 39 1 43 23 40 1 44 23 41 1 45 24 42 1 46 24 43 1 47 24 44 1 48 25 45 1 49 25 46 1 50 25 47 1 @SUBSTRUCTURE 1 noname 1