@MOLECULE 174399 63 67 1 SMALL USER_CHARGES @ATOM 1 O1 6.6636 4.0721 -2.0451 O.2 1 noname -0.2760 2 C1 6.1310 3.3700 -1.1586 C.2 1 noname 0.1332 3 N1 5.0243 2.6670 -1.4355 N.3 1 noname -0.1137 4 C2 6.7148 3.3158 0.1785 C.3 1 noname 0.0099 5 C3 4.4534 1.9143 -0.4852 C.2 1 noname 0.0444 6 N2 5.1986 1.3380 0.5237 N.2 1 noname -0.2240 7 C4 3.0515 1.6726 -0.4699 C.2 1 noname 0.0222 8 C5 4.7398 0.5353 1.5496 C.2 1 noname 0.0112 9 C6 2.4862 0.8626 0.5794 C.2 1 noname -0.0032 10 C7 3.3398 0.2755 1.5895 C.2 1 noname -0.0044 11 C8 1.0474 0.6931 0.5848 C.2 1 noname 0.0307 12 N3 0.3452 0.7528 -0.6104 N.2 1 noname -0.2013 13 C9 0.3068 0.5057 1.7926 C.2 1 noname -0.0075 14 C10 -1.0194 0.6373 -0.7198 C.2 1 noname 0.0518 15 C11 -1.0919 0.3706 1.7429 C.2 1 noname -0.0130 16 N4 -1.6927 0.7412 -1.9126 N.2 1 noname -0.2299 17 C12 -1.7604 0.4291 0.4945 C.2 1 noname -0.0092 18 C13 -3.0574 0.6133 -1.9827 C.2 1 noname 0.0954 19 C14 -3.1763 0.3407 0.4207 C.2 1 noname 0.0569 20 N5 -3.7204 0.4080 -0.8162 N.2 1 noname -0.2365 21 N6 -3.8512 0.7480 -3.1040 N.3 1 noname -0.0528 22 N7 -4.0679 0.3077 1.4701 N.3 1 noname -0.0852 23 C15 -3.6243 1.8798 -3.9979 C.3 1 noname 0.0380 24 C16 -5.0418 -0.0950 -3.2477 C.3 1 noname 0.0299 25 C17 -4.4223 -0.9290 2.1275 C.3 1 noname 0.0365 26 C18 -4.6911 1.5576 1.8373 C.3 1 noname 0.0284 27 C19 -4.9672 2.5774 -4.4126 C.3 1 noname 0.0625 28 C20 -2.8861 1.4820 -5.2873 C.3 1 noname -0.0468 29 C21 -6.3258 0.7993 -3.3337 C.3 1 noname 0.0600 30 C22 -5.9462 -1.0463 2.4023 C.3 1 noname 0.0625 31 C23 -3.6559 -1.0430 3.4469 C.3 1 noname -0.0469 32 C24 -6.2459 1.4373 1.7695 C.3 1 noname 0.0599 33 O2 -6.0628 2.2290 -3.5126 O.3 1 noname -0.3783 34 O3 -6.7384 0.0422 1.8099 O.3 1 noname -0.3783 35 H1 4.6205 2.7046 -2.3605 H 1 noname 0.1386 36 H2 6.8448 2.2753 0.4762 H 1 noname 0.0324 37 H3 7.6834 3.8158 0.1726 H 1 noname 0.0324 38 H4 6.0521 3.8158 0.8848 H 1 noname 0.0324 39 H5 2.4209 2.1009 -1.2491 H 1 noname 0.0663 40 H6 5.4390 0.1320 2.2821 H 1 noname 0.0840 41 H7 2.9306 -0.3587 2.3759 H 1 noname 0.0645 42 H8 0.8118 0.4655 2.7577 H 1 noname 0.0645 43 H9 -1.6536 0.2218 2.6651 H 1 noname 0.0632 44 H10 -2.9897 2.5146 -3.3796 H 1 noname 0.0493 45 H11 -4.9246 -0.6029 -4.2050 H 1 noname 0.0459 46 H12 -5.1004 -0.6749 -2.3267 H 1 noname 0.0459 47 H13 -4.1153 -1.6943 1.4146 H 1 noname 0.0492 48 H14 -4.4129 1.7192 2.8788 H 1 noname 0.0459 49 H15 -4.3766 2.2679 1.0727 H 1 noname 0.0459 50 H16 -4.8318 3.6517 -4.2874 H 1 noname 0.0582 51 H17 -5.2612 2.1745 -5.3818 H 1 noname 0.0582 52 H18 -2.8438 0.3953 -5.3612 H 1 noname 0.0247 53 H19 -3.4181 1.8844 -6.1494 H 1 noname 0.0247 54 H20 -1.8734 1.8844 -5.2650 H 1 noname 0.0247 55 H21 -6.8568 0.5071 -4.2397 H 1 noname 0.0580 56 H22 -6.8232 0.7354 -2.3659 H 1 noname 0.0580 57 H23 -6.2907 -1.9487 1.8973 H 1 noname 0.0582 58 H24 -6.0835 -0.9376 3.4781 H 1 noname 0.0582 59 H25 -3.5124 -2.0948 3.6940 H 1 noname 0.0247 60 H26 -2.6852 -0.5576 3.3463 H 1 noname 0.0247 61 H27 -4.2243 -0.5576 4.2403 H 1 noname 0.0247 62 H28 -6.6385 1.8980 2.6760 H 1 noname 0.0580 63 H29 -6.5496 1.8121 0.7921 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 11 1 11 9 10 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 2 16 14 16 2 17 14 17 1 18 15 17 1 19 16 18 1 20 17 19 2 21 18 20 2 22 18 21 1 23 19 22 1 24 19 20 1 25 23 21 1 26 21 24 1 27 25 22 1 28 22 26 1 29 23 27 1 30 23 28 1 31 24 29 1 32 25 30 1 33 25 31 1 34 26 32 1 35 27 33 1 36 29 33 1 37 30 34 1 38 32 34 1 39 3 35 1 40 4 36 1 41 4 37 1 42 4 38 1 43 7 39 1 44 8 40 1 45 10 41 1 46 13 42 1 47 15 43 1 48 23 44 1 49 24 45 1 50 24 46 1 51 25 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 31 59 1 64 31 60 1 65 31 61 1 66 32 62 1 67 32 63 1 @SUBSTRUCTURE 1 noname 1