@MOLECULE 91799741 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 4.8780 4.8797 -5.2823 O.3 1 noname -0.1451 2 O2 5.9468 1.8404 -2.8114 O.3 1 noname -0.2814 3 O3 5.2051 3.7043 -7.1423 O.2 1 noname -0.2513 4 O4 9.6107 -0.0025 -6.7653 O.2 1 noname -0.3004 5 O5 4.3894 -3.4299 -2.4880 O.3 1 noname -0.2257 6 O6 6.2519 -4.0643 -2.7503 O.2 1 noname -0.2568 7 N1 5.6178 -3.1280 -2.4702 N.2 1 noname -0.2090 8 C1 6.3578 1.3608 -5.8424 C.3 1 noname 0.0244 9 C2 7.7962 1.5836 -6.4253 C.3 1 noname 0.0170 10 C3 5.8234 2.6278 -5.1387 C.2 1 noname 0.1104 11 C4 6.2726 0.0654 -5.0683 C.2 1 noname -0.0538 12 C5 5.7700 2.8363 -3.7146 C.2 1 noname 0.0188 13 C6 5.4360 4.0725 -3.1035 C.2 1 noname 0.0123 14 C7 5.3081 3.7285 -5.8969 C.2 1 noname 0.1308 15 C8 5.3189 -0.9380 -5.4198 C.2 1 noname -0.0400 16 C9 7.1444 -0.1738 -3.9580 C.2 1 noname -0.0400 17 C10 8.5190 0.4368 -7.1869 C.2 1 noname 0.1311 18 C11 4.9143 5.1096 -3.9388 C.2 1 noname 0.0294 19 C12 5.0732 -2.0151 -4.5351 C.2 1 noname -0.0087 20 C13 6.9005 -1.2445 -3.0822 C.2 1 noname -0.0087 21 C14 5.8513 -2.1454 -3.3599 C.2 1 noname 0.0183 22 C15 5.5486 4.2887 -1.6836 C.2 1 noname -0.0245 23 C16 7.9225 -0.1270 -8.3943 C.3 1 noname -0.0057 24 C17 4.4055 6.3231 -3.3731 C.2 1 noname -0.0111 25 C18 5.0614 5.5032 -1.1326 C.2 1 noname -0.0562 26 C19 4.4747 6.5004 -1.9631 C.2 1 noname -0.0436 27 H1 5.7327 1.2393 -6.7287 H 1 noname 0.0409 28 H2 7.8051 2.4869 -7.0353 H 1 noname 0.0356 29 H3 8.4471 1.7836 -5.5742 H 1 noname 0.0356 30 H4 4.7716 -0.8826 -6.2848 H 1 noname 0.0626 31 H5 7.9073 0.4733 -3.7272 H 1 noname 0.0626 32 H6 4.3401 -2.6931 -4.7431 H 1 noname 0.0656 33 H7 7.4783 -1.3697 -2.2509 H 1 noname 0.0656 34 H8 5.9717 3.5806 -1.0836 H 1 noname 0.0630 35 H9 6.9446 -0.5450 -8.1555 H 1 noname 0.0310 36 H10 7.8096 0.6564 -9.1437 H 1 noname 0.0310 37 H11 8.5681 -0.9135 -8.7854 H 1 noname 0.0310 38 H12 4.0017 7.0456 -3.9691 H 1 noname 0.0650 39 H13 5.1326 5.6638 -0.1278 H 1 noname 0.0622 40 H14 4.1001 7.3508 -1.5425 H 1 noname 0.0623 41 H15 5.1430 1.7556 -2.2572 H 1 noname 0.2182 42 H16 4.2194 -4.1453 -1.8402 H 1 noname 0.2597 43 H17 5.8545 -2.8360 -1.6141 H 1 noname 0.2774 @BOND 1 1 14 1 2 1 18 1 3 2 12 1 4 2 41 1 5 3 14 2 6 4 17 2 7 5 7 1 8 5 42 1 9 6 7 2 10 7 21 1 11 7 43 1 12 8 9 1 13 8 10 1 14 8 11 1 15 8 27 1 16 9 17 1 17 9 28 1 18 9 29 1 19 10 12 2 20 10 14 1 21 11 15 2 22 11 16 1 23 12 13 1 24 13 18 1 25 13 22 2 26 15 19 1 27 15 30 1 28 16 20 2 29 16 31 1 30 17 23 1 31 18 24 2 32 19 21 2 33 19 32 1 34 20 21 1 35 20 33 1 36 22 25 1 37 22 34 1 38 23 35 1 39 23 36 1 40 23 37 1 41 24 26 1 42 24 38 1 43 25 26 2 44 25 39 1 45 26 40 1 @SUBSTRUCTURE 1 noname 1