@MOLECULE DB02587 63 65 1 SMALL USER_CHARGES @ATOM 1 O1 0.5153 2.0075 0.9164 O.2 1 noname -0.2854 2 C1 -0.6182 1.5404 0.6726 C.2 1 noname 0.1603 3 C2 -0.8910 0.0830 0.1979 C.3 1 noname 0.1621 4 C3 -1.9388 2.3301 0.8012 C.3 1 noname 0.0418 5 O2 -1.6485 -0.5133 1.2795 O.3 1 noname -0.3781 6 C4 -1.7092 0.0583 -1.1730 C.3 1 noname 0.1321 7 C5 0.4286 -0.7576 0.0946 C.3 1 noname 0.0382 8 C6 -2.8638 2.1883 -0.4707 C.3 1 noname 0.0913 9 O3 -2.9338 0.8402 -1.0308 O.3 1 noname -0.3581 10 C7 -2.1259 -1.4199 -1.4927 C.3 1 noname 0.1254 11 C8 -0.9846 0.5883 -2.4452 C.3 1 noname -0.0297 12 C9 0.0741 -2.2340 -0.2533 C.3 1 noname 0.0038 13 C10 1.1681 -0.7125 1.4332 C.3 1 noname 0.0632 14 C11 1.2741 -0.1611 -1.0324 C.3 1 noname -0.0534 15 C12 -4.2994 2.4961 -0.0708 C.2 1 noname -0.0739 16 C13 -2.5611 3.3339 -1.4464 C.3 1 noname -0.0317 17 O4 -2.7167 -1.4767 -2.7828 O.3 1 noname -0.2014 18 C14 -0.9496 -2.4428 -1.4137 C.3 1 noname 0.0879 19 C15 1.3577 -3.0080 -0.5601 C.3 1 noname -0.0291 20 O5 0.3380 -1.2524 2.4510 O.3 1 noname -0.3923 21 C16 2.4538 -1.5358 1.3335 C.3 1 noname -0.0258 22 C17 -4.9025 1.7619 0.8599 C.2 1 noname -0.0862 23 C18 -3.9868 -1.9116 -2.9250 C.2 1 noname 0.1408 24 O6 -0.2597 -2.4675 -2.6547 O.3 1 noname -0.3898 25 C19 2.5789 -2.6613 0.2789 C.3 1 noname -0.0452 26 C20 1.0828 -4.5101 -0.4644 C.3 1 noname -0.0595 27 C21 1.7349 -2.7609 -2.0222 C.3 1 noname -0.0595 28 O7 -4.5068 -1.9615 -4.0606 O.2 1 noname -0.2547 29 C22 -4.7529 -2.3235 -1.7525 C.3 1 noname 0.0220 30 H1 -2.4779 1.8684 1.6285 H 1 noname 0.0380 31 H2 -1.6493 3.3795 0.8575 H 1 noname 0.0380 32 H3 -1.6022 -1.4699 1.2133 H 1 noname 0.2116 33 H4 -2.9067 -1.7305 -0.7984 H 1 noname 0.0669 34 H5 -0.6424 -0.2543 -3.0461 H 1 noname 0.0262 35 H6 -1.6755 1.1951 -3.0306 H 1 noname 0.0262 36 H7 -0.1288 1.1951 -2.1497 H 1 noname 0.0262 37 H8 -0.4152 -2.6271 0.6379 H 1 noname 0.0343 38 H9 1.3748 0.3130 1.7395 H 1 noname 0.0607 39 H10 1.7153 -0.9657 -1.6205 H 1 noname 0.0238 40 H11 0.6427 0.4538 -1.6739 H 1 noname 0.0238 41 H12 2.0665 0.4538 -0.6057 H 1 noname 0.0238 42 H13 -4.9315 3.2874 -0.4738 H 1 noname 0.0599 43 H14 -2.3225 4.2366 -0.8840 H 1 noname 0.0263 44 H15 -1.7124 3.0619 -2.0740 H 1 noname 0.0263 45 H16 -3.4333 3.5167 -2.0740 H 1 noname 0.0263 46 H17 -1.3896 -3.4314 -1.2831 H 1 noname 0.0632 47 H18 0.3685 -2.2112 2.4137 H 1 noname 0.2104 48 H19 3.2154 -0.8083 1.0527 H 1 noname 0.0293 49 H20 2.5175 -2.0484 2.2934 H 1 noname 0.0293 50 H21 -5.8790 2.0602 1.2412 H 1 noname 0.0535 51 H22 -4.4201 0.8619 1.2412 H 1 noname 0.0535 52 H23 -0.1120 -3.3781 -2.9205 H 1 noname 0.2105 53 H24 2.7823 -3.5668 0.8506 H 1 noname 0.0273 54 H25 3.3101 -2.2965 -0.4425 H 1 noname 0.0273 55 H26 1.0291 -4.8035 0.5840 H 1 noname 0.0236 56 H27 0.1363 -4.7382 -0.9544 H 1 noname 0.0236 57 H28 1.8871 -5.0586 -0.9544 H 1 noname 0.0236 58 H29 1.8660 -3.7164 -2.5301 H 1 noname 0.0236 59 H30 0.9420 -2.1952 -2.5114 H 1 noname 0.0236 60 H31 2.6655 -2.1952 -2.0667 H 1 noname 0.0236 61 H32 -4.7850 -3.4120 -1.7035 H 1 noname 0.0336 62 H33 -4.2779 -1.9331 -0.8525 H 1 noname 0.0336 63 H34 -5.7680 -1.9331 -1.8262 H 1 noname 0.0336 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 6 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 7 13 1 13 7 14 1 14 8 15 1 15 8 16 1 16 8 9 1 17 10 17 1 18 10 18 1 19 12 19 1 20 12 18 1 21 13 20 1 22 13 21 1 23 15 22 2 24 17 23 1 25 18 24 1 26 19 25 1 27 19 26 1 28 19 27 1 29 21 25 1 30 23 28 2 31 23 29 1 32 4 30 1 33 4 31 1 34 5 32 1 35 10 33 1 36 11 34 1 37 11 35 1 38 11 36 1 39 12 37 1 40 13 38 1 41 14 39 1 42 14 40 1 43 14 41 1 44 15 42 1 45 16 43 1 46 16 44 1 47 16 45 1 48 18 46 1 49 20 47 1 50 21 48 1 51 21 49 1 52 22 50 1 53 22 51 1 54 24 52 1 55 25 53 1 56 25 54 1 57 26 55 1 58 26 56 1 59 26 57 1 60 27 58 1 61 27 59 1 62 27 60 1 63 29 61 1 64 29 62 1 65 29 63 1 @SUBSTRUCTURE 1 noname 1