@MOLECULE 174480 72 77 1 SMALL USER_CHARGES @ATOM 1 O1 5.1864 3.3719 -1.0693 O.3 1 noname -0.3783 2 C1 4.1134 3.7124 -0.1416 C.3 1 noname 0.0625 3 C2 4.8325 2.6093 -2.2759 C.3 1 noname 0.0600 4 C3 3.3217 2.4360 0.2854 C.3 1 noname 0.0380 5 C4 3.6910 1.5663 -2.0626 C.3 1 noname 0.0299 6 N1 3.6127 1.3132 -0.6416 N.3 1 noname -0.0528 7 C5 3.6221 2.2641 1.7937 C.3 1 noname -0.0468 8 C6 3.8613 0.0264 -0.2582 C.2 1 noname 0.0954 9 N2 4.9487 -0.6708 -0.7110 N.2 1 noname -0.2299 10 N3 3.0299 -0.5659 0.6268 N.2 1 noname -0.2366 11 C7 5.2492 -1.9041 -0.2401 C.2 1 noname 0.0515 12 C8 3.2288 -1.8052 1.1238 C.2 1 noname 0.0567 13 N4 6.3851 -2.5531 -0.6720 N.2 1 noname -0.2030 14 C9 4.3963 -2.5253 0.7313 C.2 1 noname -0.0105 15 N5 2.2034 -2.2797 1.9243 N.3 1 noname -0.0852 16 C10 6.7529 -3.7923 -0.2166 C.2 1 noname 0.0303 17 C11 4.7671 -3.8139 1.2027 C.2 1 noname -0.0133 18 C12 2.2620 -2.2654 3.3878 C.3 1 noname 0.0365 19 C13 0.9773 -2.7078 1.2586 C.3 1 noname 0.0284 20 C14 7.9120 -4.3942 -0.6924 C.2 1 noname -0.0272 21 C15 5.9472 -4.4586 0.7414 C.2 1 noname -0.0090 22 C16 0.9204 -1.8389 4.0574 C.3 1 noname 0.0625 23 C17 3.3808 -1.3268 3.8443 C.3 1 noname -0.0469 24 C18 -0.2232 -1.8478 1.7396 C.3 1 noname 0.0599 25 C19 8.9876 -3.6106 -1.0937 C.2 1 noname -0.0252 26 C20 7.9955 -5.7797 -0.7668 C.2 1 noname -0.0332 27 O2 -0.0966 -1.3518 3.1247 O.3 1 noname -0.3783 28 C21 10.1467 -4.2124 -1.5695 C.2 1 noname -0.0399 29 C22 9.1546 -6.3815 -1.2426 C.2 1 noname -0.0505 30 C23 10.2302 -5.5979 -1.6439 C.2 1 noname -0.0428 31 C24 11.2764 -3.3893 -1.9911 C.3 1 noname 0.0206 32 N6 11.1474 -3.0762 -3.4133 N.3 1 noname -0.3123 33 C25 12.2788 -2.2520 -3.8355 C.3 1 noname -0.0016 34 C26 12.1437 -1.9244 -5.3239 C.3 1 noname -0.0288 35 C27 13.3277 -1.0618 -5.7657 C.3 1 noname -0.0489 36 C28 11.9669 -0.4149 -5.4998 C.3 1 noname -0.0489 37 H1 4.6137 4.1034 0.7443 H 1 noname 0.0582 38 H2 3.4345 4.3484 -0.7096 H 1 noname 0.0582 39 H3 4.4521 3.3572 -2.9717 H 1 noname 0.0580 40 H4 5.7339 2.0469 -2.5195 H 1 noname 0.0580 41 H5 2.2386 2.4503 0.1644 H 1 noname 0.0493 42 H6 2.7432 2.0282 -2.3391 H 1 noname 0.0459 43 H7 3.9922 0.6241 -2.5204 H 1 noname 0.0459 44 H8 3.6703 1.2024 2.0359 H 1 noname 0.0247 45 H9 4.5766 2.7344 2.0300 H 1 noname 0.0247 46 H10 2.8309 2.7344 2.3777 H 1 noname 0.0247 47 H11 4.1336 -4.3178 1.9326 H 1 noname 0.0632 48 H12 2.4780 -3.3019 3.6468 H 1 noname 0.0492 49 H13 1.1320 -2.4983 0.2001 H 1 noname 0.0459 50 H14 0.8066 -3.7313 1.5923 H 1 noname 0.0459 51 H15 6.2285 -5.4434 1.1145 H 1 noname 0.0645 52 H16 0.4829 -2.7381 4.4911 H 1 noname 0.0582 53 H17 1.1415 -0.9802 4.6912 H 1 noname 0.0582 54 H18 3.4116 -1.3009 4.9335 H 1 noname 0.0247 55 H19 4.3359 -1.6872 3.4622 H 1 noname 0.0247 56 H20 3.1918 -0.3236 3.4622 H 1 noname 0.0247 57 H21 -0.2327 -0.9494 1.1225 H 1 noname 0.0580 58 H22 -1.0924 -2.5053 1.7583 H 1 noname 0.0580 59 H23 8.9221 -2.5241 -1.0354 H 1 noname 0.0633 60 H24 7.1520 -6.3942 -0.4521 H 1 noname 0.0629 61 H25 9.2200 -7.4680 -1.3009 H 1 noname 0.0622 62 H26 11.1391 -6.0699 -2.0170 H 1 noname 0.0626 63 H27 11.1959 -2.4453 -1.4521 H 1 noname 0.0478 64 H28 12.1703 -4.0038 -1.8835 H 1 noname 0.0478 65 H29 10.3934 -3.3821 -4.0117 H 1 noname 0.1225 66 H30 12.1909 -1.3162 -3.2835 H 1 noname 0.0430 67 H31 13.1653 -2.8746 -3.7150 H 1 noname 0.0430 68 H32 11.6455 -2.8163 -5.7037 H 1 noname 0.0315 69 H33 14.0909 -0.8841 -5.0080 H 1 noname 0.0270 70 H34 13.6112 -1.1508 -6.8144 H 1 noname 0.0270 71 H35 11.4109 -0.1047 -6.3845 H 1 noname 0.0270 72 H36 11.8906 0.1620 -4.5781 H 1 noname 0.0270 @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 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 22 27 1 30 24 27 1 31 25 28 1 32 26 29 2 33 28 30 2 34 28 31 1 35 29 30 1 36 31 32 1 37 32 33 1 38 33 34 1 39 34 35 1 40 34 36 1 41 35 36 1 42 2 37 1 43 2 38 1 44 3 39 1 45 3 40 1 46 4 41 1 47 5 42 1 48 5 43 1 49 7 44 1 50 7 45 1 51 7 46 1 52 17 47 1 53 18 48 1 54 19 49 1 55 19 50 1 56 21 51 1 57 22 52 1 58 22 53 1 59 23 54 1 60 23 55 1 61 23 56 1 62 24 57 1 63 24 58 1 64 25 59 1 65 26 60 1 66 29 61 1 67 30 62 1 68 31 63 1 69 31 64 1 70 32 65 1 71 33 66 1 72 33 67 1 73 34 68 1 74 35 69 1 75 35 70 1 76 36 71 1 77 36 72 1 @SUBSTRUCTURE 1 noname 1