@MOLECULE 222593 69 73 1 SMALL USER_CHARGES @ATOM 1 S1 0.0614 1.0258 1.2331 S.3 1 noname -0.0998 2 C1 1.2646 1.8730 0.3235 C.2 1 noname 0.0139 3 C2 -1.5042 1.0718 0.3462 C.3 1 noname -0.0134 4 C3 2.0747 1.2100 -0.6375 C.2 1 noname 0.0592 5 C4 1.4878 3.2544 0.5007 C.2 1 noname 0.0292 6 N1 3.0320 1.8917 -1.3279 N.2 1 noname -0.2275 7 N2 1.9079 -0.0893 -0.9880 N.3 1 noname -0.0869 8 N3 2.4544 3.8653 -0.2459 N.2 1 noname -0.2523 9 C5 3.2537 3.2265 -1.1674 C.2 1 noname 0.0657 10 C6 2.5681 -1.1441 -0.2320 C.3 1 noname 0.0282 11 C7 1.2099 -0.3296 -2.2376 C.3 1 noname 0.0282 12 C8 4.2620 3.8799 -1.9260 C.2 1 noname -0.0182 13 C9 3.0915 -2.2811 -1.1685 C.3 1 noname 0.0599 14 C10 2.1141 -1.1839 -3.1815 C.3 1 noname 0.0599 15 C11 4.4464 5.2833 -1.7253 C.2 1 noname -0.0128 16 C12 5.0749 3.1216 -2.8461 C.2 1 noname -0.0128 17 O1 3.2765 -1.7837 -2.5256 O.3 1 noname -0.3786 18 C13 5.4635 5.9393 -2.4444 C.2 1 noname -0.0220 19 C14 6.0953 3.7757 -3.5791 C.2 1 noname -0.0220 20 C15 6.2690 5.1754 -3.3754 C.2 1 noname -0.0042 21 N4 7.2363 5.7187 -4.1609 N.3 1 noname -0.1235 22 C16 7.0065 7.0036 -4.6668 C.2 1 noname 0.1206 23 O2 5.8542 7.4765 -4.5621 O.2 1 noname -0.2543 24 N5 7.9777 7.7862 -5.2778 N.3 1 noname -0.1244 25 C17 7.7260 9.0840 -5.5475 C.2 1 noname -0.0218 26 C18 8.8162 9.6665 -6.2172 C.2 1 noname 0.0190 27 C19 6.5477 9.8600 -5.2081 C.2 1 noname -0.0182 28 N6 8.6757 10.9744 -6.5497 N.2 1 noname -0.2577 29 C20 6.4221 11.2097 -5.5622 C.2 1 noname -0.0260 30 C21 7.5587 11.7177 -6.2756 C.2 1 noname 0.0251 31 N7 7.5251 12.9609 -6.8416 N.3 1 noname -0.0984 32 C22 7.9039 14.1597 -6.1056 C.3 1 noname 0.0173 33 C23 7.2632 13.0265 -8.2610 C.3 1 noname 0.0173 34 C24 8.9037 15.0615 -6.9059 C.3 1 noname 0.0112 35 C25 8.5236 13.5423 -9.0145 C.3 1 noname 0.0112 36 N8 9.3483 14.5454 -8.2395 N.3 1 noname -0.3037 37 C26 9.6898 15.6705 -9.1084 C.3 1 noname -0.0132 38 H1 -2.3264 1.0959 1.0614 H 1 noname 0.0347 39 H2 -1.5410 1.9632 -0.2800 H 1 noname 0.0347 40 H3 -1.5932 0.1840 -0.2800 H 1 noname 0.0347 41 H4 0.9147 3.8484 1.2127 H 1 noname 0.0853 42 H5 3.4359 -0.6656 0.2220 H 1 noname 0.0459 43 H6 1.7881 -1.5699 0.3991 H 1 noname 0.0459 44 H7 0.3376 -0.9277 -1.9739 H 1 noname 0.0459 45 H8 1.0802 0.6523 -2.6926 H 1 noname 0.0459 46 H9 4.0880 -2.5608 -0.8270 H 1 noname 0.0580 47 H10 2.3091 -3.0363 -1.2437 H 1 noname 0.0580 48 H11 1.5172 -2.0353 -3.5085 H 1 noname 0.0580 49 H12 2.5393 -0.5016 -3.9175 H 1 noname 0.0580 50 H13 3.8199 5.8458 -1.0331 H 1 noname 0.0630 51 H14 4.9180 2.0523 -2.9877 H 1 noname 0.0630 52 H15 5.6223 7.0058 -2.2851 H 1 noname 0.0639 53 H16 6.7246 3.2214 -4.2754 H 1 noname 0.0639 54 H17 8.0785 5.1970 -4.3576 H 1 noname 0.1385 55 H18 8.8792 7.4065 -5.5293 H 1 noname 0.1385 56 H19 9.7301 9.1277 -6.4676 H 1 noname 0.0857 57 H20 5.7192 9.4086 -4.6622 H 1 noname 0.0641 58 H21 5.5396 11.7980 -5.3110 H 1 noname 0.0656 59 H22 6.9764 14.7208 -5.9918 H 1 noname 0.0448 60 H23 8.4293 13.7908 -5.2247 H 1 noname 0.0448 61 H24 7.0865 11.9960 -8.5692 H 1 noname 0.0448 62 H25 6.4761 13.7719 -8.3745 H 1 noname 0.0448 63 H26 8.3648 15.9800 -7.1381 H 1 noname 0.0443 64 H27 9.8178 15.1009 -6.3135 H 1 noname 0.0443 65 H28 9.1754 12.6786 -9.1460 H 1 noname 0.0443 66 H29 8.1575 14.0864 -9.8851 H 1 noname 0.0443 67 H30 9.9520 16.5345 -8.4978 H 1 noname 0.0394 68 H31 10.5376 15.3995 -9.7375 H 1 noname 0.0394 69 H32 8.8343 15.9164 -9.7375 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 6 9 2 9 7 10 1 10 7 11 1 11 8 9 1 12 9 12 1 13 10 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 17 1 19 15 18 1 20 16 19 2 21 18 20 2 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 2 26 22 24 1 27 24 25 1 28 25 26 2 29 25 27 1 30 26 28 1 31 27 29 2 32 28 30 2 33 29 30 1 34 30 31 1 35 31 32 1 36 31 33 1 37 32 34 1 38 33 35 1 39 34 36 1 40 35 36 1 41 36 37 1 42 3 38 1 43 3 39 1 44 3 40 1 45 5 41 1 46 10 42 1 47 10 43 1 48 11 44 1 49 11 45 1 50 13 46 1 51 13 47 1 52 14 48 1 53 14 49 1 54 15 50 1 55 16 51 1 56 18 52 1 57 19 53 1 58 21 54 1 59 24 55 1 60 26 56 1 61 27 57 1 62 29 58 1 63 32 59 1 64 32 60 1 65 33 61 1 66 33 62 1 67 34 63 1 68 34 64 1 69 35 65 1 70 35 66 1 71 37 67 1 72 37 68 1 73 37 69 1 @SUBSTRUCTURE 1 noname 1