@MOLECULE DB02491 62 65 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.4028 9.4867 3.4357 Cl 1 noname -0.0667 2 C1 -1.1769 10.2417 2.5564 C.2 1 noname 0.0236 3 C2 -1.3552 10.5334 1.1650 C.2 1 noname 0.0590 4 C3 0.0432 10.5961 3.1840 C.2 1 noname 0.0432 5 N1 -0.3048 11.1225 0.5013 N.2 1 noname -0.2141 6 C4 -2.5808 10.2410 0.4295 C.2 1 noname -0.0272 7 N2 1.0270 11.1689 2.4388 N.2 1 noname -0.2267 8 C5 0.8883 11.4280 1.1077 C.2 1 noname 0.0886 9 C6 -2.6398 10.4616 -1.0062 C.2 1 noname -0.0266 10 C7 -3.7683 9.7475 1.0864 C.2 1 noname -0.0266 11 N3 1.9780 11.6152 0.3438 N.3 1 noname 0.0286 12 C8 -3.8367 10.2263 -1.7461 C.2 1 noname -0.0415 13 C9 -4.9794 9.5041 0.3661 C.2 1 noname -0.0415 14 C10 2.7207 10.5559 -0.1168 C.2 1 noname -0.0357 15 C11 -4.9888 9.7567 -1.0380 C.2 1 noname -0.0324 16 C12 3.8915 10.8809 -0.8772 C.2 1 noname -0.0557 17 C13 2.3203 9.2113 0.1829 C.2 1 noname -0.0557 18 C14 -6.2234 9.5270 -1.7828 C.3 1 noname 0.0353 19 C15 4.6914 9.8042 -1.3622 C.2 1 noname -0.0626 20 C16 3.0920 8.1393 -0.2682 C.2 1 noname -0.0626 21 N4 -7.0206 10.7525 -1.7945 N.3 1 noname -0.3218 22 C17 -5.8848 9.1251 -3.2197 C.3 1 noname -0.0431 23 C18 -7.0213 8.4059 -1.1141 C.3 1 noname -0.0431 24 C19 4.2290 8.4814 -1.0309 C.2 1 noname -0.0752 25 C20 4.8657 7.2624 -1.4051 C.3 1 noname 0.0095 26 C21 4.4344 6.8166 -2.8183 C.3 1 noname 0.0024 27 N5 5.3580 5.7769 -3.2795 N.3 1 noname -0.2983 28 C22 4.7138 5.0953 -4.4433 C.3 1 noname 0.0219 29 C23 6.7801 6.2786 -3.4140 C.3 1 noname 0.0219 30 C24 5.7018 4.7068 -5.5910 C.3 1 noname 0.0595 31 C25 7.1563 6.6765 -4.8588 C.3 1 noname 0.0595 32 O1 6.8132 5.6374 -5.8233 O.3 1 noname -0.3786 33 H1 0.2259 10.4272 4.2452 H 1 noname 0.0857 34 H2 -1.7599 10.8141 -1.5443 H 1 noname 0.0629 35 H3 -3.7498 9.5529 2.1587 H 1 noname 0.0629 36 H4 2.2417 12.5625 0.1133 H 1 noname 0.1373 37 H5 -3.8701 10.4003 -2.8216 H 1 noname 0.0626 38 H6 -5.8711 9.1359 0.8735 H 1 noname 0.0626 39 H7 4.1654 11.9161 -1.0805 H 1 noname 0.0639 40 H8 1.4195 9.0018 0.7599 H 1 noname 0.0639 41 H9 5.5946 9.9803 -1.9465 H 1 noname 0.0626 42 H10 2.8254 7.1071 -0.0408 H 1 noname 0.0626 43 H11 -6.5628 11.6528 -1.7986 H 1 noname 0.1192 44 H12 -8.0292 10.6988 -1.7986 H 1 noname 0.1192 45 H13 -5.8663 8.0380 -3.2981 H 1 noname 0.0252 46 H14 -6.6397 9.5254 -3.8964 H 1 noname 0.0252 47 H15 -4.9072 9.5254 -3.4882 H 1 noname 0.0252 48 H16 -6.9504 8.5055 -0.0310 H 1 noname 0.0252 49 H17 -8.0661 8.4727 -1.4175 H 1 noname 0.0252 50 H18 -6.6160 7.4406 -1.4175 H 1 noname 0.0252 51 H19 5.9289 7.5000 -1.4406 H 1 noname 0.0329 52 H20 4.4959 6.5227 -0.6950 H 1 noname 0.0329 53 H21 3.4584 6.3385 -2.7346 H 1 noname 0.0434 54 H22 4.5709 7.6627 -3.4918 H 1 noname 0.0434 55 H23 4.3238 4.1612 -4.0389 H 1 noname 0.0454 56 H24 4.0310 5.8368 -4.8581 H 1 noname 0.0454 57 H25 6.8243 7.1935 -2.8231 H 1 noname 0.0454 58 H26 7.4147 5.4312 -3.1547 H 1 noname 0.0454 59 H27 6.1897 3.7820 -5.2830 H 1 noname 0.0579 60 H28 5.1304 4.7387 -6.5187 H 1 noname 0.0579 61 H29 6.5373 7.5318 -5.1300 H 1 noname 0.0579 62 H30 8.2427 6.7551 -4.8999 H 1 noname 0.0579 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 6 9 2 9 6 10 1 10 7 8 1 11 8 11 1 12 9 12 1 13 10 13 2 14 11 14 1 15 12 15 2 16 13 15 1 17 14 16 2 18 14 17 1 19 15 18 1 20 16 19 1 21 17 20 2 22 18 21 1 23 18 22 1 24 18 23 1 25 19 24 2 26 20 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 27 29 1 32 28 30 1 33 29 31 1 34 30 32 1 35 31 32 1 36 4 33 1 37 9 34 1 38 10 35 1 39 11 36 1 40 12 37 1 41 13 38 1 42 16 39 1 43 17 40 1 44 19 41 1 45 20 42 1 46 21 43 1 47 21 44 1 48 22 45 1 49 22 46 1 50 22 47 1 51 23 48 1 52 23 49 1 53 23 50 1 54 25 51 1 55 25 52 1 56 26 53 1 57 26 54 1 58 28 55 1 59 28 56 1 60 29 57 1 61 29 58 1 62 30 59 1 63 30 60 1 64 31 61 1 65 31 62 1 @SUBSTRUCTURE 1 noname 1