@MOLECULE 115922 69 73 1 SMALL USER_CHARGES @ATOM 1 O1 4.3477 -2.6434 9.8517 O.2 1 noname -0.2921 2 C1 4.7265 -3.2947 8.8490 C.2 1 noname 0.0267 3 N1 4.4495 -4.6191 8.9948 N.3 1 noname -0.0652 4 C2 5.2870 -2.6127 7.6876 C.2 1 noname 0.0246 5 C3 3.9169 -5.4321 7.9677 C.3 1 noname 0.0131 6 C4 4.6479 -5.3677 10.2231 C.3 1 noname 0.0067 7 C5 5.5479 -1.1878 7.6752 C.2 1 noname 0.0465 8 C6 5.6389 -3.3903 6.5265 C.2 1 noname -0.0019 9 C7 4.6620 -6.7244 8.2253 C.3 1 noname -0.0013 10 C8 4.6544 -6.8176 9.7650 C.3 1 noname -0.0317 11 O2 5.4675 -0.3322 8.7595 O.3 1 noname -0.2683 12 C9 6.0921 -0.5997 6.4949 C.2 1 noname 0.0106 13 C10 6.1716 -2.7621 5.3811 C.2 1 noname -0.0298 14 C11 3.9608 -7.8793 7.5459 C.3 1 noname 0.0049 15 C12 6.0710 -6.7776 7.6166 C.3 1 noname -0.0322 16 C13 4.1715 0.0349 9.2757 C.3 1 noname 0.0423 17 C14 6.4028 -1.3550 5.3062 C.2 1 noname -0.0055 18 N2 4.9776 -8.9306 7.5242 N.3 1 noname -0.3056 19 C15 6.2640 -8.2584 7.2809 C.3 1 noname -0.0014 20 C16 6.9361 -0.7748 4.0616 C.2 1 noname 0.0476 21 C17 4.6971 -9.8573 6.4287 C.3 1 noname -0.0133 22 N3 7.1288 -1.6078 2.9760 N.2 1 noname -0.2225 23 C18 7.2822 0.6088 3.8667 C.2 1 noname 0.0404 24 C19 7.6171 -1.2430 1.7611 C.2 1 noname 0.0454 25 C20 7.1411 1.5053 4.8066 C.1 1 noname -0.0101 26 C21 7.7972 0.9921 2.5926 C.2 1 noname 0.0369 27 N4 7.9416 0.0638 1.6090 N.2 1 noname -0.2312 28 C22 6.9912 2.2896 5.6924 C.1 1 noname -0.0269 29 C23 8.2101 2.3665 2.2194 C.3 1 noname 0.0467 30 C24 6.8160 3.1051 6.6731 C.2 1 noname -0.0258 31 C25 7.0127 3.1173 1.6333 C.3 1 noname -0.0597 32 C26 5.5403 3.1819 7.2945 C.2 1 noname 0.0129 33 C27 7.9141 3.9009 7.1020 C.2 1 noname -0.0243 34 N5 5.4243 4.0840 8.3185 N.2 1 noname -0.2633 35 C28 7.7620 4.8247 8.1639 C.2 1 noname -0.0315 36 C29 6.4651 4.8801 8.7405 C.2 1 noname 0.0173 37 N6 6.2511 5.7480 9.7384 N.3 1 noname -0.1209 38 H1 2.8562 -5.5744 8.1745 H 1 noname 0.0442 39 H2 4.2345 -5.0110 7.0139 H 1 noname 0.0442 40 H3 5.6396 -5.1160 10.5991 H 1 noname 0.0436 41 H4 3.7701 -5.2031 10.8480 H 1 noname 0.0436 42 H5 5.4998 -4.4713 6.5144 H 1 noname 0.0631 43 H6 5.5981 -7.2612 10.0826 H 1 noname 0.0286 44 H7 3.7102 -7.2666 10.0730 H 1 noname 0.0286 45 H8 6.2787 0.4742 6.5015 H 1 noname 0.0657 46 H9 6.4137 -3.3874 4.5218 H 1 noname 0.0629 47 H10 3.1503 -8.2198 8.1903 H 1 noname 0.0436 48 H11 3.7550 -7.6002 6.5126 H 1 noname 0.0436 49 H12 6.0555 -6.2201 6.6801 H 1 noname 0.0286 50 H13 6.7858 -6.5139 8.3961 H 1 noname 0.0286 51 H14 4.1989 0.0272 10.3654 H 1 noname 0.0535 52 H15 3.9106 1.0338 8.9260 H 1 noname 0.0535 53 H16 3.4256 -0.6788 8.9260 H 1 noname 0.0535 54 H17 6.4593 -8.3368 6.2114 H 1 noname 0.0430 55 H18 6.9733 -8.6744 7.9963 H 1 noname 0.0430 56 H19 4.7890 -10.8824 6.7875 H 1 noname 0.0394 57 H20 3.6844 -9.6901 6.0617 H 1 noname 0.0394 58 H21 5.4088 -9.6901 5.6202 H 1 noname 0.0394 59 H22 7.7419 -1.9612 0.9508 H 1 noname 0.1061 60 H23 8.4826 2.8659 3.1492 H 1 noname 0.0329 61 H24 8.9463 2.2578 1.4230 H 1 noname 0.0329 62 H25 6.3948 3.5047 2.4434 H 1 noname 0.0234 63 H26 7.3679 3.9451 1.0195 H 1 noname 0.0234 64 H27 6.4223 2.4370 1.0195 H 1 noname 0.0234 65 H28 4.6857 2.5738 6.9980 H 1 noname 0.0853 66 H29 8.8825 3.8018 6.6116 H 1 noname 0.0637 67 H30 8.5848 5.4487 8.5127 H 1 noname 0.0656 68 H31 7.0256 6.0751 10.2980 H 1 noname 0.1257 69 H32 5.3151 6.0751 9.9311 H 1 noname 0.1257 @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 7 12 1 12 8 13 2 13 9 14 1 14 9 15 1 15 9 10 1 16 11 16 1 17 12 17 2 18 13 17 1 19 14 18 1 20 15 19 1 21 17 20 1 22 18 21 1 23 18 19 1 24 20 22 2 25 20 23 1 26 22 24 1 27 23 25 1 28 23 26 2 29 24 27 2 30 25 28 3 31 26 29 1 32 26 27 1 33 28 30 1 34 29 31 1 35 30 32 2 36 30 33 1 37 32 34 1 38 33 35 2 39 34 36 2 40 35 36 1 41 36 37 1 42 5 38 1 43 5 39 1 44 6 40 1 45 6 41 1 46 8 42 1 47 10 43 1 48 10 44 1 49 12 45 1 50 13 46 1 51 14 47 1 52 14 48 1 53 15 49 1 54 15 50 1 55 16 51 1 56 16 52 1 57 16 53 1 58 19 54 1 59 19 55 1 60 21 56 1 61 21 57 1 62 21 58 1 63 24 59 1 64 29 60 1 65 29 61 1 66 31 62 1 67 31 63 1 68 31 64 1 69 32 65 1 70 33 66 1 71 35 67 1 72 37 68 1 73 37 69 1 @SUBSTRUCTURE 1 noname 1