@MOLECULE 174604 72 77 1 SMALL USER_CHARGES @ATOM 1 O1 6.0250 4.2514 2.1811 O.2 1 noname -0.2655 2 C1 6.0404 4.1730 0.9336 C.2 1 noname 0.1440 3 N1 4.9980 3.5129 0.2316 N.3 1 noname -0.1324 4 C2 7.1596 4.7731 0.1385 C.3 1 noname 0.1311 5 C3 3.9902 2.9360 0.9276 C.2 1 noname -0.0135 6 O2 8.0192 5.3659 1.0967 O.3 1 noname -0.3688 7 C4 7.9851 3.7404 -0.5997 C.3 1 noname -0.0159 8 C5 2.7142 2.8459 0.3164 C.2 1 noname -0.0090 9 C6 4.1470 2.4322 2.2804 C.2 1 noname -0.0265 10 C7 9.0837 5.7835 0.2866 C.3 1 noname 0.0478 11 C8 9.2122 4.6260 -0.7017 C.3 1 noname -0.0266 12 C9 1.6207 2.2744 1.0372 C.2 1 noname -0.0223 13 C10 3.1123 1.8615 3.0286 C.2 1 noname -0.0456 14 C11 0.3322 2.2347 0.4143 C.2 1 noname 0.0304 15 C12 1.8523 1.7894 2.3713 C.2 1 noname -0.0343 16 N2 0.2473 2.1770 -0.9628 N.2 1 noname -0.2026 17 C13 -0.8614 2.3139 1.1824 C.2 1 noname -0.0086 18 C14 -0.9260 2.1993 -1.6593 C.2 1 noname 0.0516 19 C15 -2.0962 2.3247 0.5181 C.2 1 noname -0.0132 20 N3 -0.9729 2.2126 -3.0255 N.2 1 noname -0.2299 21 C16 -2.1237 2.2558 -0.8922 C.2 1 noname -0.0102 22 C17 -2.1620 2.2480 -3.7092 C.2 1 noname 0.0954 23 C18 -3.3199 2.2877 -1.6314 C.2 1 noname 0.0568 24 N4 -3.2870 2.2694 -2.9721 N.2 1 noname -0.2365 25 N5 -2.3537 2.3115 -5.0699 N.3 1 noname -0.0528 26 N6 -4.5489 2.4547 -1.1274 N.3 1 noname -0.0852 27 C19 -1.5576 3.2336 -5.8621 C.3 1 noname 0.0380 28 C20 -3.4789 1.5878 -5.6640 C.3 1 noname 0.0299 29 C21 -5.3245 1.2991 -0.7274 C.3 1 noname 0.0365 30 C22 -5.0490 3.8063 -1.2104 C.3 1 noname 0.0284 31 C23 -2.4353 4.0531 -6.8650 C.3 1 noname 0.0625 32 C24 -0.4703 2.5134 -6.6762 C.3 1 noname -0.0468 33 C25 -4.4217 2.5786 -6.4115 C.3 1 noname 0.0600 34 C26 -6.8441 1.5260 -0.9988 C.3 1 noname 0.0625 35 C27 -5.1105 0.9909 0.7622 C.3 1 noname -0.0469 36 C28 -6.2912 3.7365 -2.1375 C.3 1 noname 0.0599 37 O3 -3.8714 3.9088 -6.6550 O.3 1 noname -0.3783 38 O4 -7.1471 2.5599 -1.9869 O.3 1 noname -0.3783 39 H1 4.9731 3.4529 -0.7763 H 1 noname 0.1371 40 H2 6.7642 5.5000 -0.5710 H 1 noname 0.0701 41 H3 8.1919 2.8944 0.0558 H 1 noname 0.0299 42 H4 7.5660 3.5716 -1.5916 H 1 noname 0.0299 43 H5 2.5747 3.2135 -0.7003 H 1 noname 0.0646 44 H6 5.1177 2.4867 2.7731 H 1 noname 0.0639 45 H7 8.7513 6.6776 -0.2409 H 1 noname 0.0566 46 H8 9.9702 5.8221 0.9196 H 1 noname 0.0566 47 H9 10.0607 4.0239 -0.3768 H 1 noname 0.0291 48 H10 9.2029 5.0598 -1.7017 H 1 noname 0.0291 49 H11 3.2752 1.5011 4.0443 H 1 noname 0.0623 50 H12 1.0227 1.3400 2.9172 H 1 noname 0.0629 51 H13 -0.8301 2.3658 2.2707 H 1 noname 0.0645 52 H14 -3.0220 2.3859 1.0901 H 1 noname 0.0632 53 H15 -1.1134 3.8567 -5.0858 H 1 noname 0.0493 54 H16 -3.0383 0.9242 -6.4081 H 1 noname 0.0459 55 H17 -4.0343 1.1718 -4.8235 H 1 noname 0.0459 56 H18 -4.9264 0.4918 -1.3420 H 1 noname 0.0492 57 H19 -5.3768 4.0760 -0.2064 H 1 noname 0.0459 58 H20 -4.2749 4.3917 -1.7065 H 1 noname 0.0459 59 H21 -2.2380 5.1083 -6.6757 H 1 noname 0.0582 60 H22 -2.2628 3.6359 -7.8572 H 1 noname 0.0582 61 H23 0.2403 2.0427 -5.9969 H 1 noname 0.0247 62 H24 -0.9317 1.7515 -7.3045 H 1 noname 0.0247 63 H25 0.0512 3.2355 -7.3045 H 1 noname 0.0247 64 H26 -4.5803 2.1692 -7.4091 H 1 noname 0.0580 65 H27 -5.2727 2.7585 -5.7546 H 1 noname 0.0580 66 H28 -7.2261 0.6076 -1.4446 H 1 noname 0.0582 67 H29 -7.2776 1.9036 -0.0727 H 1 noname 0.0582 68 H30 -5.0891 -0.0888 0.9105 H 1 noname 0.0247 69 H31 -4.1642 1.4214 1.0900 H 1 noname 0.0247 70 H32 -5.9261 1.4214 1.3432 H 1 noname 0.0247 71 H33 -6.9344 4.5703 -1.8561 H 1 noname 0.0580 72 H34 -5.9124 3.6603 -3.1568 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 2 13 10 11 1 14 12 14 1 15 12 15 2 16 13 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 3 39 1 45 4 40 1 46 7 41 1 47 7 42 1 48 8 43 1 49 9 44 1 50 10 45 1 51 10 46 1 52 11 47 1 53 11 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