@MOLECULE DB04771 70 71 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2751 12.2080 -4.2828 O.2 1 noname -0.1445 2 N1 -0.8557 11.1292 -4.4152 N.2 1 noname -0.0127 3 O2 -1.0928 10.4843 -5.4773 O.3 1 noname -0.1445 4 C1 -0.1414 10.5860 -3.4677 C.2 1 noname 0.0477 5 C2 0.6521 11.4273 -2.6229 C.2 1 noname 0.0405 6 C3 -0.1712 9.1719 -3.3005 C.2 1 noname 0.0405 7 C4 1.4248 10.8376 -1.5746 C.2 1 noname 0.0091 8 C5 0.6002 8.5693 -2.2546 C.2 1 noname 0.0091 9 C6 1.3740 9.4164 -1.3891 C.2 1 noname 0.0205 10 C7 2.1306 8.9228 -0.2582 C.2 1 noname 0.0181 11 O3 3.1272 9.5141 0.2103 O.2 1 noname -0.2953 12 N2 1.6117 7.6538 0.2885 N.3 1 noname -0.0695 13 C8 2.4765 7.0270 1.2893 C.3 1 noname 0.0885 14 C9 3.8493 6.5688 0.7414 C.2 1 noname 0.0541 15 C10 1.7255 5.8271 1.8639 C.3 1 noname -0.0265 16 O4 4.0200 6.4263 -0.4887 O.2 1 noname -0.2884 17 N3 4.9554 6.3011 1.6807 N.3 1 noname -0.0560 18 C11 0.4220 6.3023 2.5088 C.3 1 noname -0.0451 19 C12 6.1952 6.3181 0.9105 C.3 1 noname 0.0907 20 C13 5.1969 7.3145 2.7430 C.3 1 noname 0.0067 21 C14 -0.3300 5.1006 3.0843 C.3 1 noname -0.0627 22 C15 0.7397 7.2909 3.6325 C.3 1 noname -0.0627 23 C16 7.0754 5.2527 1.3814 C.2 1 noname 0.0462 24 C17 6.8733 7.6802 1.1354 C.3 1 noname -0.0274 25 C18 6.5397 8.0200 2.5706 C.3 1 noname -0.0379 26 O5 7.4452 4.3542 0.5950 O.2 1 noname -0.2907 27 N4 7.4867 5.2380 2.6566 N.3 1 noname -0.0746 28 C19 8.3367 4.2091 3.1115 C.3 1 noname 0.0028 29 C20 8.6533 4.4264 4.5925 C.3 1 noname -0.0384 30 C21 9.5757 3.3099 5.0860 C.3 1 noname -0.0322 31 C22 9.8923 3.5273 6.5670 C.3 1 noname 0.0419 32 N5 10.7212 2.5239 7.0105 N.2 1 noname -0.2644 33 C23 11.1126 2.5099 8.2239 C.2 1 noname -0.1445 34 N6 10.7250 3.4516 9.0480 N.3 1 noname -0.1342 35 N7 11.9023 1.5539 8.6465 N.3 1 noname -0.1342 36 H1 0.6679 12.5063 -2.7764 H 1 noname 0.0647 37 H2 -0.7777 8.5573 -3.9658 H 1 noname 0.0647 38 H3 2.0422 11.4611 -0.9279 H 1 noname 0.0631 39 H4 0.5983 7.4877 -2.1199 H 1 noname 0.0631 40 H5 0.7337 7.2462 0.0003 H 1 noname 0.1321 41 H6 2.6604 7.8082 2.0269 H 1 noname 0.0566 42 H7 1.4477 5.1965 1.0194 H 1 noname 0.0290 43 H8 2.3446 5.4234 2.6651 H 1 noname 0.0290 44 H9 -0.1972 6.7927 1.7577 H 1 noname 0.0298 45 H10 5.9679 6.1183 -0.1367 H 1 noname 0.0568 46 H11 4.4256 8.0730 2.6087 H 1 noname 0.0436 47 H12 5.2548 6.7556 3.6769 H 1 noname 0.0436 48 H13 -0.3035 5.1429 4.1732 H 1 noname 0.0233 49 H14 -1.3656 5.1235 2.7449 H 1 noname 0.0233 50 H15 0.1433 4.1793 2.7449 H 1 noname 0.0233 51 H16 0.9959 6.7414 4.5383 H 1 noname 0.0233 52 H17 1.5813 7.9179 3.3377 H 1 noname 0.0233 53 H18 -0.1316 7.9179 3.8220 H 1 noname 0.0233 54 H19 7.9521 7.5384 1.0708 H 1 noname 0.0288 55 H20 6.3811 8.4150 0.4982 H 1 noname 0.0288 56 H21 6.3787 9.0958 2.6396 H 1 noname 0.0280 57 H22 7.2722 7.5360 3.2166 H 1 noname 0.0280 58 H23 7.1648 5.9823 3.2587 H 1 noname 0.1310 59 H24 7.7545 3.2922 3.0195 H 1 noname 0.0432 60 H25 9.2608 4.3270 2.5456 H 1 noname 0.0432 61 H26 9.2196 5.3553 4.6601 H 1 noname 0.0280 62 H27 7.7134 4.3205 5.1341 H 1 noname 0.0280 63 H28 9.0094 2.3810 5.0183 H 1 noname 0.0286 64 H29 10.5157 3.4158 4.5444 H 1 noname 0.0286 65 H30 10.4795 4.4402 6.6662 H 1 noname 0.0515 66 H31 8.9732 3.4054 7.1401 H 1 noname 0.0515 67 H32 11.3844 4.1475 9.3657 H 1 noname 0.1267 68 H33 9.7667 3.4816 9.3657 H 1 noname 0.1267 69 H34 11.5324 0.6284 8.8094 H 1 noname 0.1267 70 H35 12.8811 1.7425 8.8094 H 1 noname 0.1267 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 2 8 7 9 2 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 13 12 1 14 13 14 1 15 13 15 1 16 14 16 2 17 14 17 1 18 15 18 1 19 17 19 1 20 17 20 1 21 18 21 1 22 18 22 1 23 19 23 1 24 19 24 1 25 20 25 1 26 23 26 2 27 23 27 1 28 24 25 1 29 27 28 1 30 28 29 1 31 29 30 1 32 30 31 1 33 31 32 1 34 32 33 2 35 33 34 1 36 33 35 1 37 5 36 1 38 6 37 1 39 7 38 1 40 8 39 1 41 12 40 1 42 13 41 1 43 15 42 1 44 15 43 1 45 18 44 1 46 19 45 1 47 20 46 1 48 20 47 1 49 21 48 1 50 21 49 1 51 21 50 1 52 22 51 1 53 22 52 1 54 22 53 1 55 24 54 1 56 24 55 1 57 25 56 1 58 25 57 1 59 27 58 1 60 28 59 1 61 28 60 1 62 29 61 1 63 29 62 1 64 30 63 1 65 30 64 1 66 31 65 1 67 31 66 1 68 34 67 1 69 34 68 1 70 35 69 1 71 35 70 1 @SUBSTRUCTURE 1 noname 1