@MOLECULE 50315461 63 67 1 SMALL USER_CHARGES @ATOM 1 O1 1.8017 -1.5755 -0.2567 O.2 1 noname -0.2792 2 C1 1.3128 -0.4281 -0.3402 C.2 1 noname 0.1082 3 C2 0.2455 0.2123 0.4033 C.2 1 noname 0.0287 4 C3 1.6302 0.6781 -1.2052 C.2 1 noname 0.0598 5 C4 -0.4988 -0.2817 1.5106 C.2 1 noname 0.0574 6 C5 -0.0069 1.4809 -0.1576 C.2 1 noname 0.0608 7 O2 0.8241 1.7558 -1.1719 O.3 1 noname -0.1810 8 C6 2.7339 0.6314 -1.9614 C.2 1 noname 0.0246 9 O3 -0.2397 -1.4867 2.0615 O.3 1 noname -0.2747 10 C7 -1.5355 0.5668 2.0080 C.2 1 noname 0.0003 11 C8 -1.0413 2.3332 0.3204 C.2 1 noname 0.0030 12 C9 3.3047 1.6524 -2.6877 C.2 1 noname -0.0360 13 C10 -1.8060 1.8445 1.4202 C.2 1 noname 0.0353 14 C11 4.3945 1.5794 -3.5561 C.2 1 noname -0.0214 15 C12 3.0057 2.9983 -2.5359 C.2 1 noname -0.0902 16 O4 -2.8063 2.6022 1.9179 O.3 1 noname -0.2805 17 C13 4.7661 2.9047 -3.8938 C.2 1 noname -0.0974 18 C14 5.1228 0.4512 -4.0231 C.2 1 noname -0.0033 19 N1 3.8747 3.7029 -3.2543 N.3 1 noname -0.0632 20 C15 1.9222 3.5472 -1.7258 C.3 1 noname 0.0109 21 C16 5.9113 3.1825 -4.7057 C.2 1 noname -0.0334 22 C17 6.2651 0.7150 -4.8331 C.2 1 noname 0.0096 23 C18 3.7559 5.0921 -3.1553 C.3 1 noname -0.0532 24 C19 6.6568 2.0540 -5.1619 C.2 1 noname -0.0157 25 O5 6.9948 -0.3197 -5.3015 O.3 1 noname -0.2765 26 C20 3.0098 5.6788 -4.3649 C.3 1 noname 0.0145 27 C21 8.0178 -0.6378 -4.3695 C.3 1 noname 0.0423 28 N2 3.2342 7.1045 -4.4802 N.3 1 noname -0.2991 29 C22 2.1522 7.6792 -5.3308 C.3 1 noname 0.0111 30 C23 4.6809 7.4144 -4.7729 C.3 1 noname 0.0111 31 C24 2.6409 8.8697 -6.2124 C.3 1 noname 0.0108 32 C25 4.9411 7.6716 -6.2737 C.3 1 noname 0.0108 33 N3 4.0019 8.6837 -6.8297 N.3 1 noname -0.3037 34 C26 3.8596 8.4771 -8.2700 C.3 1 noname -0.0132 35 H1 3.2205 -0.3435 -1.9888 H 1 noname 0.0658 36 H2 -0.2559 -1.4112 3.0183 H 1 noname 0.2182 37 H3 -2.1337 0.2318 2.8554 H 1 noname 0.0677 38 H4 -1.2370 3.3060 -0.1307 H 1 noname 0.0678 39 H5 -2.7774 2.5803 2.8772 H 1 noname 0.2181 40 H6 4.8205 -0.5656 -3.7726 H 1 noname 0.0657 41 H7 2.1612 3.4262 -0.6692 H 1 noname 0.0293 42 H8 1.8005 4.6066 -1.9517 H 1 noname 0.0293 43 H9 0.9960 3.0188 -1.9517 H 1 noname 0.0293 44 H10 6.2008 4.2013 -4.9634 H 1 noname 0.0643 45 H11 3.1421 5.2532 -2.2692 H 1 noname 0.0486 46 H12 4.7822 5.4584 -3.1814 H 1 noname 0.0486 47 H13 7.5436 2.2181 -5.7740 H 1 noname 0.0650 48 H14 3.4502 5.2449 -5.2626 H 1 noname 0.0447 49 H15 1.9421 5.5704 -4.1745 H 1 noname 0.0447 50 H16 7.6354 -0.5189 -3.3557 H 1 noname 0.0535 51 H17 8.3373 -1.6692 -4.5186 H 1 noname 0.0535 52 H18 8.8658 0.0305 -4.5186 H 1 noname 0.0535 53 H19 1.8677 6.8771 -6.0118 H 1 noname 0.0443 54 H20 1.4221 8.0836 -4.6297 H 1 noname 0.0443 55 H21 4.8916 8.3508 -4.2563 H 1 noname 0.0443 56 H22 5.2337 6.5118 -4.5122 H 1 noname 0.0443 57 H23 1.9548 8.9263 -7.0574 H 1 noname 0.0443 58 H24 2.7510 9.7219 -5.5417 H 1 noname 0.0443 59 H25 5.9329 8.1169 -6.3529 H 1 noname 0.0443 60 H26 4.7170 6.7433 -6.7992 H 1 noname 0.0443 61 H27 3.8385 7.4084 -8.4835 H 1 noname 0.0394 62 H28 2.9315 8.9345 -8.6127 H 1 noname 0.0394 63 H29 4.7028 8.9345 -8.7877 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 2 11 6 7 1 12 8 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 12 15 2 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 15 20 1 22 17 21 1 23 17 19 1 24 18 22 2 25 19 23 1 26 21 24 2 27 22 25 1 28 22 24 1 29 23 26 1 30 25 27 1 31 26 28 1 32 28 29 1 33 28 30 1 34 29 31 1 35 30 32 1 36 31 33 1 37 32 33 1 38 33 34 1 39 8 35 1 40 9 36 1 41 10 37 1 42 11 38 1 43 16 39 1 44 18 40 1 45 20 41 1 46 20 42 1 47 20 43 1 48 21 44 1 49 23 45 1 50 23 46 1 51 24 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 27 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 30 56 1 61 31 57 1 62 31 58 1 63 32 59 1 64 32 60 1 65 34 61 1 66 34 62 1 67 34 63 1 @SUBSTRUCTURE 1 noname 1