@MOLECULE 50343755 69 72 1 SMALL USER_CHARGES @ATOM 1 O1 6.7512 -2.6775 9.2917 O.2 1 noname -0.2747 2 C1 5.9570 -2.4973 8.3434 C.2 1 noname 0.0382 3 N1 4.6551 -2.7746 8.4978 N.3 1 noname -0.1343 4 N2 6.4076 -2.0269 7.1724 N.3 1 noname -0.0587 5 C2 3.8038 -2.5814 7.4812 C.2 1 noname -0.0036 6 C3 7.5267 -1.1698 7.1405 C.3 1 noname 0.0011 7 C4 4.2976 -2.7213 6.1447 C.2 1 noname -0.0223 8 C5 2.4461 -2.2455 7.7858 C.2 1 noname -0.0223 9 C6 7.8305 -0.7813 5.6922 C.3 1 noname -0.0521 10 C7 3.3829 -2.5092 5.0647 C.2 1 noname -0.0121 11 C8 1.5490 -2.0380 6.6916 C.2 1 noname -0.0121 12 C9 2.0203 -2.1664 5.3270 C.2 1 noname -0.0185 13 C10 1.1584 -1.9564 4.2177 C.2 1 noname 0.0741 14 N3 -0.1109 -1.5925 4.4558 N.2 1 noname -0.2279 15 N4 1.5243 -2.0823 2.9122 N.2 1 noname -0.2405 16 C11 -1.0434 -1.4187 3.5018 C.2 1 noname 0.0586 17 C12 0.6391 -1.8517 1.8979 C.2 1 noname 0.0443 18 N5 -2.2564 -1.2090 3.9742 N.3 1 noname -0.0871 19 C13 -0.6798 -1.5539 2.1547 C.2 1 noname 0.0162 20 C14 0.8806 -1.7691 0.4650 C.3 1 noname 0.1110 21 C15 -2.6922 0.1485 4.2007 C.3 1 noname 0.0365 22 C16 -2.8487 -2.4147 4.4909 C.3 1 noname 0.0284 23 C17 -1.4382 -1.4033 0.9248 C.3 1 noname 0.0781 24 O2 -0.3993 -1.3582 -0.0859 O.3 1 noname -0.3638 25 C18 1.9492 -0.6887 0.1958 C.3 1 noname 0.0102 26 C19 1.3442 -3.1055 -0.1445 C.3 1 noname -0.0299 27 C20 -3.6735 0.1836 5.3985 C.3 1 noname 0.0625 28 C21 -3.3970 0.6736 2.9483 C.3 1 noname -0.0469 29 C22 -2.9741 -2.1575 6.0204 C.3 1 noname 0.0599 30 C23 1.4503 0.6620 0.7131 C.3 1 noname 0.0624 31 O3 -3.4787 -0.8389 6.4144 O.3 1 noname -0.3783 32 O4 2.4335 1.6561 0.4654 O.3 1 noname -0.3902 33 C24 0.1535 1.0366 -0.0074 C.3 1 noname -0.0362 34 C25 1.1887 0.5670 2.2176 C.3 1 noname -0.0362 35 H1 4.3156 -3.1291 9.3805 H 1 noname 0.1384 36 H2 5.9169 -2.3106 6.3364 H 1 noname 0.1323 37 H3 7.2177 -0.2718 7.6755 H 1 noname 0.0430 38 H4 8.3584 -1.7674 7.5136 H 1 noname 0.0430 39 H5 5.3390 -2.9814 5.9551 H 1 noname 0.0639 40 H6 2.1065 -2.1509 8.8172 H 1 noname 0.0639 41 H7 7.9562 -1.6830 5.0928 H 1 noname 0.0243 42 H8 7.0048 -0.1920 5.2933 H 1 noname 0.0243 43 H9 8.7469 -0.1920 5.6586 H 1 noname 0.0243 44 H10 3.7264 -2.6096 4.0351 H 1 noname 0.0630 45 H11 0.5094 -1.7828 6.8970 H 1 noname 0.0630 46 H12 -1.7892 0.7243 4.4037 H 1 noname 0.0492 47 H13 -3.8471 -2.4821 4.0588 H 1 noname 0.0459 48 H14 -2.1270 -3.2140 4.3229 H 1 noname 0.0459 49 H15 -2.0228 -2.3104 0.7714 H 1 noname 0.0620 50 H16 -1.9339 -0.4327 0.9466 H 1 noname 0.0620 51 H17 2.8217 -0.9492 0.7949 H 1 noname 0.0329 52 H18 2.0395 -0.5943 -0.8863 H 1 noname 0.0329 53 H19 1.5868 -3.8049 0.6556 H 1 noname 0.0264 54 H20 0.5461 -3.5203 -0.7601 H 1 noname 0.0264 55 H21 2.2278 -2.9370 -0.7601 H 1 noname 0.0264 56 H22 -3.4883 1.1195 5.9256 H 1 noname 0.0582 57 H23 -4.6640 -0.0283 4.9958 H 1 noname 0.0582 58 H24 -3.7374 -0.1669 2.3436 H 1 noname 0.0247 59 H25 -4.2535 1.2809 3.2411 H 1 noname 0.0247 60 H26 -2.7023 1.2809 2.3681 H 1 noname 0.0247 61 H27 -3.7280 -2.8521 6.3909 H 1 noname 0.0580 62 H28 -1.9618 -2.1859 6.4236 H 1 noname 0.0580 63 H29 2.7661 1.9924 1.3009 H 1 noname 0.2108 64 H30 -0.6193 1.2599 0.7282 H 1 noname 0.0259 65 H31 0.3250 1.9134 -0.6317 H 1 noname 0.0259 66 H32 -0.1690 0.2034 -0.6317 H 1 noname 0.0259 67 H33 1.1376 -0.4813 2.5119 H 1 noname 0.0259 68 H34 1.9980 1.0573 2.7587 H 1 noname 0.0259 69 H35 0.2443 1.0573 2.4538 H 1 noname 0.0259 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 20 17 1 21 17 19 1 22 21 18 1 23 18 22 1 24 19 23 1 25 20 24 1 26 20 25 1 27 20 26 1 28 21 27 1 29 21 28 1 30 22 29 1 31 23 24 1 32 25 30 1 33 27 31 1 34 29 31 1 35 30 32 1 36 30 33 1 37 30 34 1 38 3 35 1 39 4 36 1 40 6 37 1 41 6 38 1 42 7 39 1 43 8 40 1 44 9 41 1 45 9 42 1 46 9 43 1 47 10 44 1 48 11 45 1 49 21 46 1 50 22 47 1 51 22 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 26 55 1 59 27 56 1 60 27 57 1 61 28 58 1 62 28 59 1 63 28 60 1 64 29 61 1 65 29 62 1 66 32 63 1 67 33 64 1 68 33 65 1 69 33 66 1 70 34 67 1 71 34 68 1 72 34 69 1 @SUBSTRUCTURE 1 noname 1