@MOLECULE DB03934 75 82 1 SMALL USER_CHARGES @ATOM 1 Zn1 0.3463 -0.1852 -0.2323 Zn 1 noname 0.0000 2 N1 0.2915 1.5290 0.6352 N.2 1 noname 0.0000 3 N2 0.1004 -1.6288 -1.4773 N.2 1 noname 0.0000 4 N3 -0.9445 -0.9915 0.9981 N.3 1 noname 0.0000 5 N4 2.0458 0.2831 -1.0752 N.3 1 noname 0.0000 6 C1 1.0640 2.5270 0.4193 C.2 1 noname 0.0000 7 C2 -0.6162 1.8709 1.4667 C.2 1 noname 0.0000 8 C3 0.7140 -1.7614 -2.5865 C.2 1 noname 0.0000 9 C4 -0.8248 -2.4994 -1.4167 C.2 1 noname 0.0000 10 C5 -1.4247 -2.2099 0.9136 C.2 1 noname 0.0000 11 C6 -1.4799 -0.3435 2.0398 C.2 1 noname 0.0000 12 C7 2.8293 1.2724 -0.6778 C.2 1 noname 0.0000 13 C8 2.6567 -0.5178 -1.9396 C.2 1 noname 0.0000 14 C9 0.4371 3.6311 0.8424 C.2 1 noname 0.0000 15 C10 2.3164 2.4310 -0.0875 C.2 1 noname 0.0000 16 C11 -0.6287 3.1997 1.5200 C.2 1 noname 0.0000 17 C12 -1.4149 1.0280 2.1897 C.2 1 noname 0.0000 18 C13 -0.0315 -2.4794 -3.4171 C.2 1 noname 0.0000 19 C14 1.9641 -1.3192 -2.8075 C.2 1 noname 0.0000 20 C15 -1.0223 -2.9553 -2.6613 C.2 1 noname 0.0000 21 C16 -1.4234 -2.9120 -0.2455 C.2 1 noname 0.0000 22 C17 -2.0137 -2.5099 2.1152 C.2 1 noname 0.0000 23 C18 -2.1170 -1.3055 2.8307 C.2 1 noname 0.0000 24 C19 4.1175 0.8861 -1.0491 C.2 1 noname 0.0000 25 C20 4.0179 -0.2575 -1.8670 C.2 1 noname 0.0000 26 C21 0.8273 4.9881 0.6159 C.3 1 noname 0.0000 27 C22 -1.5338 3.9568 2.1336 C.2 1 noname 0.0000 28 C23 0.1808 -2.6955 -4.8146 C.3 1 noname 0.0000 29 C24 -2.0946 -3.7948 -3.0976 C.3 1 noname 0.0000 30 C25 -2.4499 -3.8287 2.5647 C.3 1 noname 0.0000 31 C26 -2.7553 -1.1007 4.1277 C.3 1 noname 0.0000 32 C27 5.2715 1.5066 -0.6844 C.2 1 noname 0.0000 33 C28 5.1042 -1.0020 -2.4973 C.3 1 noname 0.0000 34 C29 -2.7891 3.5321 2.2474 C.2 1 noname 0.0000 35 C30 -3.2682 -2.9266 -3.5553 C.3 1 noname 0.0000 36 C31 -1.3019 -4.5220 3.3011 C.3 1 noname 0.0000 37 C32 5.3446 2.1432 0.4811 C.2 1 noname 0.0000 38 C33 -4.3630 -3.7837 -4.0008 C.2 1 noname 0.0000 39 C34 -1.7381 -5.8408 3.7506 C.2 1 noname 0.0000 40 O1 -5.4255 -3.2743 -4.4182 O.2 1 noname 0.0000 41 O2 -4.2279 -5.1263 -3.9618 O.3 1 noname 0.0000 42 O3 -0.9489 -6.5799 4.3778 O.2 1 noname 0.0000 43 O4 -2.9937 -6.2620 3.4889 O.3 1 noname 0.0000 44 H1 2.9377 3.3239 -0.0174 H 1 noname 0.0000 45 H2 -2.0513 1.4863 2.9467 H 1 noname 0.0000 46 H3 2.4409 -1.6264 -3.7383 H 1 noname 0.0000 47 H4 -1.9382 -3.8727 -0.2350 H 1 noname 0.0000 48 H5 0.9714 5.4893 1.5730 H 1 noname 0.0000 49 H6 1.7593 5.0087 0.0510 H 1 noname 0.0000 50 H7 0.0486 5.5006 0.0510 H 1 noname 0.0000 51 H8 -1.2469 4.9253 2.5431 H 1 noname 0.0000 52 H9 0.2114 -3.7663 -5.0162 H 1 noname 0.0000 53 H10 -0.6335 -2.2425 -5.3801 H 1 noname 0.0000 54 H11 1.1263 -2.2425 -5.1128 H 1 noname 0.0000 55 H12 -1.7131 -4.3291 -3.9677 H 1 noname 0.0000 56 H13 -2.4115 -4.3485 -2.2138 H 1 noname 0.0000 57 H14 -3.2454 -3.6508 3.2884 H 1 noname 0.0000 58 H15 -2.6542 -4.4013 1.6601 H 1 noname 0.0000 59 H16 -2.9778 -2.0672 4.5798 H 1 noname 0.0000 60 H17 -2.0838 -0.5410 4.7788 H 1 noname 0.0000 61 H18 -3.6809 -0.5410 3.9928 H 1 noname 0.0000 62 H19 6.1473 1.4935 -1.3332 H 1 noname 0.0000 63 H20 5.7405 -1.4380 -1.7271 H 1 noname 0.0000 64 H21 4.6885 -1.7960 -3.1176 H 1 noname 0.0000 65 H22 5.6947 -0.3277 -3.1176 H 1 noname 0.0000 66 H23 -3.6059 4.2523 2.2941 H 1 noname 0.0000 67 H24 -3.0009 2.4639 2.2941 H 1 noname 0.0000 68 H25 -3.6423 -2.3918 -2.6823 H 1 noname 0.0000 69 H26 -2.9439 -2.3724 -4.4362 H 1 noname 0.0000 70 H27 -0.5064 -4.6999 2.5774 H 1 noname 0.0000 71 H28 -1.0976 -3.9494 4.2058 H 1 noname 0.0000 72 H29 6.3166 2.4041 0.8996 H 1 noname 0.0000 73 H30 4.4324 2.4041 1.0177 H 1 noname 0.0000 74 H31 -4.1985 -5.4186 -3.0478 H 1 noname 0.0000 75 H32 -3.4577 -6.4176 4.3148 H 1 noname 0.0000 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 2 7 2 7 3 8 1 8 3 9 2 9 4 10 1 10 4 11 1 11 5 12 1 12 5 13 1 13 6 14 1 14 6 15 2 15 7 16 1 16 7 17 1 17 8 18 1 18 8 19 2 19 9 20 1 20 9 21 1 21 10 22 1 22 10 21 2 23 11 23 1 24 11 17 2 25 12 24 2 26 12 15 1 27 13 25 2 28 13 19 1 29 14 26 1 30 14 16 2 31 16 27 1 32 18 28 1 33 18 20 2 34 20 29 1 35 22 30 1 36 22 23 2 37 23 31 1 38 24 32 1 39 24 25 1 40 25 33 1 41 27 34 2 42 29 35 1 43 30 36 1 44 32 37 2 45 35 38 1 46 36 39 1 47 38 40 2 48 38 41 1 49 39 42 2 50 39 43 1 51 15 44 1 52 17 45 1 53 19 46 1 54 21 47 1 55 26 48 1 56 26 49 1 57 26 50 1 58 27 51 1 59 28 52 1 60 28 53 1 61 28 54 1 62 29 55 1 63 29 56 1 64 30 57 1 65 30 58 1 66 31 59 1 67 31 60 1 68 31 61 1 69 32 62 1 70 33 63 1 71 33 64 1 72 33 65 1 73 34 66 1 74 34 67 1 75 35 68 1 76 35 69 1 77 36 70 1 78 36 71 1 79 37 72 1 80 37 73 1 81 41 74 1 82 43 75 1 @SUBSTRUCTURE 1 noname 1