@MOLECULE 76959539 50 50 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.2303 3.7015 0.0141 Cl 1 noname -0.0835 2 O1 2.6840 -0.7374 0.2040 O.3 1 noname -0.2587 3 O2 -1.5692 -1.5160 0.0447 O.2 1 noname -0.2940 4 O3 5.3901 -1.8010 0.0231 O.2 1 noname -0.2899 5 N1 2.7893 -4.6999 1.8593 N.3 1 noname -0.3025 6 N2 0.1722 -2.6902 0.2287 N.3 1 noname -0.0752 7 N3 1.7864 3.8637 0.1644 N.3 1 noname -0.1414 8 C1 1.4683 -4.0980 1.6852 C.3 1 noname 0.0112 9 C2 1.4499 -3.2724 0.3972 C.3 1 noname 0.0158 10 C3 2.8069 -5.4888 3.0901 C.3 1 noname -0.0046 11 C4 3.0835 -5.5675 0.7200 C.3 1 noname -0.0046 12 C5 4.4659 -6.1974 0.9023 C.3 1 noname -0.0524 13 C6 2.4989 -4.5808 4.2824 C.3 1 noname -0.0524 14 C7 0.2735 -0.0985 0.1287 C.2 1 noname -0.0091 15 C8 -0.3139 -1.4244 0.1299 C.2 1 noname 0.0171 16 C9 1.6781 0.1982 0.1791 C.2 1 noname 0.0397 17 C10 3.4273 -0.8674 -1.0219 C.3 1 noname 0.1193 18 C11 -0.6102 1.0398 0.0792 C.2 1 noname 0.0200 19 C12 2.1214 1.5434 0.2352 C.2 1 noname -0.0167 20 C13 1.2527 2.6219 0.1668 C.2 1 noname 0.0215 21 C14 -0.1384 2.3856 0.0922 C.2 1 noname -0.0235 22 C15 2.5232 -1.2559 -2.1004 C.3 1 noname -0.0310 23 C16 4.5079 -1.9371 -0.8520 C.2 1 noname 0.1514 24 C17 4.5087 -3.1169 -1.7120 C.3 1 noname -0.0030 25 H1 0.7160 -4.8844 1.6235 H 1 noname 0.0443 26 H2 1.2489 -3.4511 2.5346 H 1 noname 0.0443 27 H3 1.6693 -3.9193 -0.4522 H 1 noname 0.0446 28 H4 2.2022 -2.4860 0.4589 H 1 noname 0.0446 29 H5 2.3312 -6.3539 0.6583 H 1 noname 0.0427 30 H6 3.0704 -4.9794 -0.1975 H 1 noname 0.0427 31 H7 2.0546 -6.2752 3.0284 H 1 noname 0.0427 32 H8 3.7917 -5.9376 3.2199 H 1 noname 0.0427 33 H9 -0.5293 -3.3575 0.1690 H 1 noname 0.1313 34 H10 2.5121 -5.1690 5.2000 H 1 noname 0.0243 35 H11 1.5141 -4.1321 4.1525 H 1 noname 0.0243 36 H12 4.6853 -6.8443 0.0529 H 1 noname 0.0243 37 H13 4.4790 -6.7856 1.8199 H 1 noname 0.0243 38 H14 5.2182 -5.4111 0.9640 H 1 noname 0.0243 39 H15 3.2512 -3.7945 4.3441 H 1 noname 0.0243 40 H16 3.8953 0.0863 -1.2659 H 1 noname 0.0688 41 H17 -1.6328 0.9251 0.0385 H 1 noname 0.0647 42 H18 3.1323 1.7360 0.3021 H 1 noname 0.0667 43 H19 3.0860 -1.3544 -3.0286 H 1 noname 0.0261 44 H20 1.7533 -0.4938 -2.2214 H 1 noname 0.0261 45 H21 2.0552 -2.2096 -1.8563 H 1 noname 0.0261 46 H22 5.3467 -3.7607 -1.4448 H 1 noname 0.0311 47 H23 3.5746 -3.6631 -1.5805 H 1 noname 0.0311 48 H24 4.6055 -2.8078 -2.7528 H 1 noname 0.0311 49 H25 2.7531 3.8003 0.2140 H 1 noname 0.1243 50 H26 1.4552 4.3594 0.9295 H 1 noname 0.1243 @BOND 1 1 21 1 2 2 16 1 3 17 2 1 4 3 15 2 5 4 23 2 6 5 8 1 7 5 10 1 8 5 11 1 9 6 9 1 10 6 15 1 11 6 33 1 12 7 20 1 13 7 49 1 14 7 50 1 15 8 9 1 16 8 25 1 17 8 26 1 18 9 27 1 19 9 28 1 20 10 13 1 21 10 31 1 22 10 32 1 23 11 12 1 24 11 29 1 25 11 30 1 26 12 36 1 27 12 37 1 28 12 38 1 29 13 34 1 30 13 35 1 31 13 39 1 32 14 15 1 33 14 16 1 34 14 18 2 35 16 19 2 36 17 22 1 37 17 23 1 38 17 40 1 39 18 21 1 40 18 41 1 41 19 20 1 42 19 42 1 43 20 21 2 44 22 43 1 45 22 44 1 46 22 45 1 47 23 24 1 48 24 46 1 49 24 47 1 50 24 48 1 @SUBSTRUCTURE 1 noname 1