@MOLECULE 174442 72 77 1 SMALL USER_CHARGES @ATOM 1 O1 4.7701 4.3484 -0.2386 O.2 1 noname -0.2948 2 C1 5.2735 3.4861 0.5134 C.2 1 noname 0.0162 3 N1 6.6739 2.9945 0.2729 N.3 1 noname -0.0660 4 C2 4.5023 2.9441 1.6398 C.2 1 noname -0.0025 5 C3 7.3458 3.8309 -0.7309 C.3 1 noname 0.0322 6 C4 7.6756 3.0560 1.3649 C.3 1 noname 0.0087 7 C5 3.2025 2.4487 1.3753 C.2 1 noname 0.0088 8 C6 5.0041 2.9609 2.9712 C.2 1 noname -0.0085 9 C7 7.9747 5.0005 0.0434 C.3 1 noname 0.0685 10 C8 8.3097 4.4508 1.4338 C.3 1 noname -0.0124 11 C9 2.4182 1.9318 2.4566 C.2 1 noname -0.0143 12 C10 4.2818 2.4163 4.0680 C.2 1 noname -0.0376 13 O2 7.0273 6.0512 0.1655 O.3 1 noname -0.3916 14 C11 1.0788 1.5387 2.1690 C.2 1 noname 0.0304 15 C12 2.9981 1.9046 3.7726 C.2 1 noname -0.0172 16 N2 0.7487 1.0781 0.9120 N.2 1 noname -0.2025 17 C13 0.0685 1.6754 3.1644 C.2 1 noname -0.0085 18 C14 -0.5189 0.7228 0.5462 C.2 1 noname 0.0516 19 C15 -1.2416 1.3111 2.8424 C.2 1 noname -0.0132 20 N3 -0.8272 0.3184 -0.7174 N.2 1 noname -0.2299 21 C16 -1.5256 0.8315 1.5512 C.2 1 noname -0.0101 22 C17 -2.1092 -0.0299 -1.0633 C.2 1 noname 0.0954 23 C18 -2.8346 0.4728 1.1600 C.2 1 noname 0.0568 24 N4 -3.0470 0.0529 -0.0936 N.2 1 noname -0.2366 25 N5 -2.5618 -0.4026 -2.3085 N.3 1 noname -0.0528 26 N6 -3.9458 0.6059 1.9112 N.3 1 noname -0.0852 27 C19 -2.1518 0.3590 -3.4810 C.3 1 noname 0.0380 28 C20 -3.6039 -1.4274 -2.4045 C.3 1 noname 0.0299 29 C21 -4.3632 -0.4870 2.7735 C.3 1 noname 0.0365 30 C22 -4.7394 1.7791 1.6177 C.3 1 noname 0.0284 31 C23 -3.3670 0.6975 -4.4092 C.3 1 noname 0.0625 32 C24 -1.1033 -0.3838 -4.3248 C.3 1 noname -0.0468 33 C25 -4.8512 -0.8578 -3.1506 C.3 1 noname 0.0600 34 C26 -5.9143 -0.5971 2.8323 C.3 1 noname 0.0625 35 C27 -3.8304 -0.3608 4.2101 C.3 1 noname -0.0469 36 C28 -6.1072 1.2646 1.0957 C.3 1 noname 0.0599 37 O3 -4.6497 0.4525 -3.7619 O.3 1 noname -0.3783 38 O4 -6.5887 0.0150 1.6895 O.3 1 noname -0.3783 39 H1 8.1509 3.2298 -1.1535 H 1 noname 0.0462 40 H2 6.5666 4.2313 -1.3794 H 1 noname 0.0462 41 H3 7.1192 2.9098 2.2907 H 1 noname 0.0436 42 H4 8.4649 2.3574 1.0874 H 1 noname 0.0436 43 H5 2.8127 2.4650 0.3575 H 1 noname 0.0637 44 H6 5.9803 3.4084 3.1581 H 1 noname 0.0630 45 H7 8.8249 5.4583 -0.4622 H 1 noname 0.0614 46 H8 7.7715 5.0393 2.1768 H 1 noname 0.0306 47 H9 9.3911 4.3360 1.5085 H 1 noname 0.0306 48 H10 4.6893 2.3924 5.0786 H 1 noname 0.0623 49 H11 6.8659 6.2302 1.0947 H 1 noname 0.2104 50 H12 2.4305 1.4700 4.5955 H 1 noname 0.0629 51 H13 0.2953 2.0545 4.1609 H 1 noname 0.0645 52 H14 -2.0314 1.3997 3.5884 H 1 noname 0.0632 53 H15 -1.7130 1.2464 -3.0248 H 1 noname 0.0493 54 H16 -3.1791 -2.2177 -3.0234 H 1 noname 0.0459 55 H17 -3.8997 -1.6393 -1.3770 H 1 noname 0.0459 56 H18 -3.8990 -1.3435 2.2846 H 1 noname 0.0492 57 H19 -4.9000 2.2852 2.5696 H 1 noname 0.0459 58 H20 -4.2306 2.2965 0.8043 H 1 noname 0.0459 59 H21 -3.3489 1.7719 -4.5921 H 1 noname 0.0582 60 H22 -3.3414 0.0014 -5.2475 H 1 noname 0.0582 61 H23 -0.3952 -0.8855 -3.6652 H 1 noname 0.0247 62 H24 -1.6001 -1.1226 -4.9537 H 1 noname 0.0247 63 H25 -0.5711 0.3298 -4.9537 H 1 noname 0.0247 64 H26 -5.0479 -1.5211 -3.9928 H 1 noname 0.0580 65 H27 -5.6216 -0.6889 -2.3983 H 1 noname 0.0580 66 H28 -6.1627 -1.6562 2.7646 H 1 noname 0.0582 67 H29 -6.2440 -0.0139 3.6922 H 1 noname 0.0582 68 H30 -3.6752 -1.3551 4.6288 H 1 noname 0.0247 69 H31 -2.8848 0.1812 4.2007 H 1 noname 0.0247 70 H32 -4.5537 0.1812 4.8195 H 1 noname 0.0247 71 H33 -6.8505 2.0052 1.3909 H 1 noname 0.0580 72 H34 -5.9665 1.0236 0.0420 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 9 5 1 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 9 10 1 14 11 14 1 15 11 15 2 16 12 15 1 17 14 16 2 18 14 17 1 19 16 18 1 20 17 19 2 21 18 20 2 22 18 21 1 23 19 21 1 24 20 22 1 25 21 23 2 26 22 24 2 27 22 25 1 28 23 26 1 29 23 24 1 30 27 25 1 31 25 28 1 32 29 26 1 33 26 30 1 34 27 31 1 35 27 32 1 36 28 33 1 37 29 34 1 38 29 35 1 39 30 36 1 40 31 37 1 41 33 37 1 42 34 38 1 43 36 38 1 44 5 39 1 45 5 40 1 46 6 41 1 47 6 42 1 48 7 43 1 49 8 44 1 50 9 45 1 51 10 46 1 52 10 47 1 53 12 48 1 54 13 49 1 55 15 50 1 56 17 51 1 57 19 52 1 58 27 53 1 59 28 54 1 60 28 55 1 61 29 56 1 62 30 57 1 63 30 58 1 64 31 59 1 65 31 60 1 66 32 61 1 67 32 62 1 68 32 63 1 69 33 64 1 70 33 65 1 71 34 66 1 72 34 67 1 73 35 68 1 74 35 69 1 75 35 70 1 76 36 71 1 77 36 72 1 @SUBSTRUCTURE 1 noname 1