@MOLECULE 174709 64 67 1 SMALL USER_CHARGES @ATOM 1 O1 3.3129 -3.3496 -1.0784 O.3 1 noname -0.3783 2 C1 3.9614 -2.0612 -1.3432 C.3 1 noname 0.0625 3 C2 1.8712 -3.4727 -0.8597 C.3 1 noname 0.0599 4 C3 3.2874 -0.8585 -0.5908 C.3 1 noname 0.0365 5 C4 1.1207 -2.1154 -0.7243 C.3 1 noname 0.0284 6 N1 1.9640 -1.1630 -0.0394 N.3 1 noname -0.0839 7 C5 4.2094 -0.3780 0.5317 C.3 1 noname -0.0469 8 C6 1.5340 -0.6656 1.1737 C.2 1 noname 0.0686 9 N2 1.2474 -1.5870 2.1535 N.2 1 noname -0.1961 10 C7 1.3837 0.7246 1.4639 C.2 1 noname 0.0057 11 C8 0.9116 -1.2756 3.4344 C.2 1 noname 0.1307 12 C9 1.0618 1.0279 2.8236 C.2 1 noname 0.0622 13 C10 1.4853 1.8188 0.5461 C.2 1 noname -0.0100 14 O2 0.6553 -2.2294 4.3548 O.3 1 noname -0.2038 15 N3 0.8484 0.0399 3.7356 N.2 1 noname -0.1895 16 N4 0.9399 2.3328 3.2189 N.2 1 noname -0.2026 17 C11 1.3146 3.1584 0.9878 C.2 1 noname -0.0095 18 C12 1.8594 -2.5802 5.0207 C.3 1 noname 0.0693 19 C13 1.0538 3.3919 2.3606 C.2 1 noname 0.0303 20 C14 1.5690 -3.6612 6.0639 C.3 1 noname 0.0218 21 C15 0.9143 4.6915 2.8334 C.2 1 noname -0.0382 22 N5 2.8087 -4.0224 6.7495 N.3 1 noname -0.3070 23 C16 1.2749 4.9982 4.1403 C.2 1 noname -0.0112 24 C17 0.4140 5.6846 1.9992 C.2 1 noname -0.0221 25 C18 2.5312 -5.0553 7.7462 C.3 1 noname -0.0135 26 C19 3.7736 -4.5312 5.7760 C.3 1 noname -0.0135 27 C20 1.1354 6.2978 4.6130 C.2 1 noname -0.0052 28 C21 0.2745 6.9842 2.4720 C.2 1 noname -0.0188 29 C22 0.6352 7.2908 3.7789 C.2 1 noname 0.0214 30 C23 1.5143 6.6199 5.9858 C.3 1 noname 0.0708 31 O3 0.4997 8.5531 4.2381 O.3 1 noname -0.2736 32 O4 2.5357 7.6063 5.9758 O.3 1 noname -0.3914 33 C24 -0.7909 8.7133 4.8084 C.3 1 noname 0.0423 34 H1 4.9677 -2.1714 -0.9392 H 1 noname 0.0582 35 H2 3.8179 -1.8951 -2.4108 H 1 noname 0.0582 36 H3 1.4981 -3.9517 -1.7649 H 1 noname 0.0580 37 H4 1.7836 -3.9801 0.1011 H 1 noname 0.0580 38 H5 3.0762 -0.0627 -1.3051 H 1 noname 0.0492 39 H6 0.9763 -1.7083 -1.7250 H 1 noname 0.0459 40 H7 0.2632 -2.2678 -0.0689 H 1 noname 0.0459 41 H8 4.6332 -1.2396 1.0476 H 1 noname 0.0247 42 H9 5.0137 0.2239 0.1086 H 1 noname 0.0247 43 H10 3.6382 0.2239 1.2384 H 1 noname 0.0247 44 H11 1.6961 1.6288 -0.5063 H 1 noname 0.0632 45 H12 1.3823 3.9906 0.2872 H 1 noname 0.0645 46 H13 2.5001 -3.0149 4.2534 H 1 noname 0.0586 47 H14 2.1739 -1.6790 5.5470 H 1 noname 0.0586 48 H15 0.9234 -3.2202 6.8234 H 1 noname 0.0454 49 H16 1.2496 -4.5561 5.5298 H 1 noname 0.0454 50 H17 1.6672 4.2195 4.7944 H 1 noname 0.0634 51 H18 0.1312 5.4441 0.9744 H 1 noname 0.0630 52 H19 2.6440 -4.6354 8.7458 H 1 noname 0.0394 53 H20 1.5119 -5.4194 7.6181 H 1 noname 0.0394 54 H21 3.2309 -5.8813 7.6181 H 1 noname 0.0394 55 H22 4.6186 -4.9769 6.3008 H 1 noname 0.0394 56 H23 3.2956 -5.2853 5.1507 H 1 noname 0.0394 57 H24 4.1259 -3.7109 5.1507 H 1 noname 0.0394 58 H25 -0.1178 7.7629 1.8179 H 1 noname 0.0650 59 H26 0.6482 7.0812 6.4604 H 1 noname 0.0615 60 H27 1.9591 5.7232 6.4172 H 1 noname 0.0615 61 H28 2.7704 7.8330 6.8787 H 1 noname 0.2105 62 H29 -0.7115 8.7035 5.8954 H 1 noname 0.0535 63 H30 -1.2162 9.6630 4.4837 H 1 noname 0.0535 64 H31 -1.4355 7.8966 4.4837 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 1 15 11 15 2 16 12 16 2 17 12 15 1 18 13 17 1 19 14 18 1 20 16 19 1 21 17 19 2 22 18 20 1 23 19 21 1 24 20 22 1 25 21 23 2 26 21 24 1 27 22 25 1 28 22 26 1 29 23 27 1 30 24 28 2 31 27 29 2 32 27 30 1 33 28 29 1 34 29 31 1 35 30 32 1 36 31 33 1 37 2 34 1 38 2 35 1 39 3 36 1 40 3 37 1 41 4 38 1 42 5 39 1 43 5 40 1 44 7 41 1 45 7 42 1 46 7 43 1 47 13 44 1 48 17 45 1 49 18 46 1 50 18 47 1 51 20 48 1 52 20 49 1 53 23 50 1 54 24 51 1 55 25 52 1 56 25 53 1 57 25 54 1 58 26 55 1 59 26 56 1 60 26 57 1 61 28 58 1 62 30 59 1 63 30 60 1 64 32 61 1 65 33 62 1 66 33 63 1 67 33 64 1 @SUBSTRUCTURE 1 noname 1