@MOLECULE 222660 70 74 1 SMALL USER_CHARGES @ATOM 1 S1 2.5604 10.6872 2.6626 S 1 noname -0.0432 2 O1 2.6644 11.7686 3.8236 O.2 1 noname -0.1910 3 O2 2.5267 11.4236 1.2538 O.2 1 noname -0.1910 4 N1 3.8920 9.6650 2.7284 N.3 1 noname 0.0808 5 C1 1.0540 9.7245 2.8726 C.3 1 noname 0.0605 6 C2 3.6556 8.5751 1.9855 C.2 1 noname -0.0217 7 C3 3.0616 7.4576 2.5604 C.2 1 noname -0.0377 8 C4 4.0044 8.5621 0.6401 C.2 1 noname -0.0377 9 C5 2.8164 6.3271 1.7897 C.2 1 noname -0.0312 10 C6 3.7592 7.4315 -0.1306 C.2 1 noname -0.0312 11 C7 3.1652 6.3140 0.4443 C.2 1 noname -0.0350 12 N2 2.9288 5.2242 -0.2986 N.3 1 noname -0.1306 13 C8 3.2651 5.2116 -1.5957 C.2 1 noname 0.1197 14 O3 3.7993 6.2166 -2.1126 O.2 1 noname -0.2544 15 N3 3.0287 4.1217 -2.3386 N.3 1 noname -0.1236 16 C9 3.3650 4.1092 -3.6357 C.2 1 noname -0.0040 17 C10 3.3480 5.3451 -4.3572 C.2 1 noname -0.0220 18 C11 3.7245 2.8607 -4.2354 C.2 1 noname -0.0220 19 C12 3.7100 5.3304 -5.7363 C.2 1 noname -0.0126 20 C13 4.0845 2.8630 -5.6167 C.2 1 noname -0.0126 21 C14 4.0847 4.0979 -6.3757 C.2 1 noname -0.0182 22 C15 4.4513 4.1255 -7.7453 C.2 1 noname 0.0668 23 N4 4.8481 2.9862 -8.3528 N.2 1 noname -0.2342 24 N5 4.4280 5.2239 -8.5577 N.2 1 noname -0.2461 25 C16 5.1725 2.8674 -9.6498 C.2 1 noname 0.0607 26 C17 4.7737 5.2018 -9.8817 C.2 1 noname 0.0471 27 N6 5.3804 1.6125 -10.0805 N.3 1 noname -0.0864 28 C18 5.1675 3.9917 -10.4821 C.2 1 noname 0.0202 29 C19 4.7309 6.3973 -10.6169 C.2 1 noname 0.0055 30 C20 6.7135 1.0413 -10.1382 C.3 1 noname 0.0282 31 C21 4.1900 0.8028 -10.2170 C.3 1 noname 0.0282 32 S2 5.6183 3.8999 -12.1498 S.3 1 noname -0.0963 33 C22 4.9806 7.6491 -9.9511 C.2 1 noname 0.0246 34 C23 4.4402 6.3925 -12.0298 C.2 1 noname -0.0133 35 C24 6.7575 -0.4457 -9.6555 C.3 1 noname 0.0599 36 C25 4.2591 -0.3352 -9.1524 C.3 1 noname 0.0599 37 C26 7.3884 4.1853 -12.3094 C.3 1 noname -0.0134 38 N7 4.9317 8.7912 -10.7179 N.2 1 noname -0.2460 39 C27 4.4044 7.5855 -12.7956 C.2 1 noname -0.0180 40 O4 5.5758 -0.9346 -8.9420 O.3 1 noname -0.3786 41 C28 4.6598 8.7844 -12.0760 C.2 1 noname 0.0062 42 H1 4.7889 9.7037 3.1911 H 1 noname 0.1502 43 H2 0.8510 9.5948 3.9356 H 1 noname 0.0440 44 H3 0.2202 10.2478 2.4047 H 1 noname 0.0440 45 H4 1.1787 8.7480 2.4047 H 1 noname 0.0440 46 H5 2.7880 7.4678 3.6154 H 1 noname 0.0640 47 H6 4.4702 9.4384 0.1893 H 1 noname 0.0640 48 H7 2.3506 5.4507 2.2405 H 1 noname 0.0639 49 H8 4.0327 7.4213 -1.1856 H 1 noname 0.0639 50 H9 2.4972 4.4122 0.1190 H 1 noname 0.1385 51 H10 2.5971 3.3097 -1.9209 H 1 noname 0.1385 52 H11 3.0656 6.2769 -3.8673 H 1 noname 0.0639 53 H12 3.7240 1.9364 -3.6579 H 1 noname 0.0639 54 H13 3.7004 6.2619 -6.3022 H 1 noname 0.0630 55 H14 4.3595 1.9215 -6.0921 H 1 noname 0.0630 56 H15 6.9707 1.0485 -11.1974 H 1 noname 0.0459 57 H16 7.2971 1.6314 -9.4317 H 1 noname 0.0459 58 H17 3.3550 1.4570 -9.9661 H 1 noname 0.0459 59 H18 4.2498 0.3507 -11.2070 H 1 noname 0.0459 60 H19 5.2023 7.7305 -8.8870 H 1 noname 0.0846 61 H20 4.2395 5.4499 -12.5389 H 1 noname 0.0630 62 H21 6.7961 -1.0633 -10.5528 H 1 noname 0.0580 63 H22 7.5553 -0.5092 -8.9155 H 1 noname 0.0580 64 H23 4.0190 0.1203 -8.1918 H 1 noname 0.0580 65 H24 3.6520 -1.1566 -9.5330 H 1 noname 0.0580 66 H25 7.8356 4.2574 -11.3180 H 1 noname 0.0347 67 H26 7.8423 3.3570 -12.8534 H 1 noname 0.0347 68 H27 7.5590 5.1143 -12.8534 H 1 noname 0.0347 69 H28 4.1947 7.5813 -13.8653 H 1 noname 0.0638 70 H29 4.6465 9.7453 -12.5905 H 1 noname 0.0839 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 15 16 1 17 16 17 2 18 16 18 1 19 17 19 1 20 18 20 2 21 19 21 2 22 20 21 1 23 21 22 1 24 22 23 2 25 22 24 1 26 23 25 1 27 24 26 2 28 25 27 1 29 25 28 2 30 26 29 1 31 26 28 1 32 27 30 1 33 27 31 1 34 28 32 1 35 29 33 2 36 29 34 1 37 30 35 1 38 31 36 1 39 32 37 1 40 33 38 1 41 34 39 2 42 35 40 1 43 36 40 1 44 38 41 2 45 39 41 1 46 4 42 1 47 5 43 1 48 5 44 1 49 5 45 1 50 7 46 1 51 8 47 1 52 9 48 1 53 10 49 1 54 12 50 1 55 15 51 1 56 17 52 1 57 18 53 1 58 19 54 1 59 20 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 59 1 64 33 60 1 65 34 61 1 66 35 62 1 67 35 63 1 68 36 64 1 69 36 65 1 70 37 66 1 71 37 67 1 72 37 68 1 73 39 69 1 74 41 70 1 @SUBSTRUCTURE 1 noname 1