@MOLECULE 178401 69 72 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1434 -1.9664 2.0248 O.2 1 noname -0.2883 2 C1 0.3217 -1.7639 0.8824 C.2 1 noname 0.0383 3 N1 0.3459 -2.7387 -0.2184 N.3 1 noname -0.0608 4 C2 0.9381 -0.5060 0.4142 C.2 1 noname 0.0423 5 C3 1.5972 -3.5278 -0.2241 C.3 1 noname 0.0353 6 C4 -0.6962 -2.9013 -1.1542 C.3 1 noname 0.0034 7 C5 2.3449 -0.5301 0.2114 C.2 1 noname 0.1076 8 C6 0.1785 0.6845 0.1361 C.2 1 noname 0.0738 9 C7 2.8690 -2.7156 -0.5985 C.3 1 noname 0.0843 10 C8 -0.4569 -1.9770 -2.3497 C.3 1 noname -0.0519 11 O2 3.1549 -1.6527 0.3407 O.3 1 noname -0.2253 12 N2 2.9784 0.6279 -0.1246 N.2 1 noname -0.2066 13 N3 0.9399 1.7385 -0.2093 N.2 1 noname -0.2353 14 C9 -1.2710 0.9579 0.1586 C.2 1 noname -0.0255 15 C10 4.0705 -3.6592 -0.6820 C.3 1 noname -0.0342 16 C11 2.5786 -2.0444 -1.9424 C.3 1 noname -0.0342 17 C12 2.2891 1.7830 -0.3160 C.2 1 noname 0.1041 18 C13 -1.8088 2.2787 -0.1095 C.2 1 noname -0.0196 19 C14 -2.2141 -0.0962 0.4444 C.2 1 noname -0.0196 20 N4 2.8541 2.9894 -0.5951 N.3 1 noname -0.0512 21 C15 -3.2161 2.5420 -0.0788 C.2 1 noname -0.0228 22 C16 -3.6174 0.1181 0.4890 C.2 1 noname -0.0228 23 C17 3.7680 3.1588 -1.7034 C.3 1 noname 0.0380 24 C18 2.3970 4.1524 0.1384 C.3 1 noname 0.0299 25 C19 -4.0844 1.4457 0.2266 C.2 1 noname -0.0057 26 C20 3.5233 4.4857 -2.5164 C.3 1 noname 0.0625 27 C21 3.6579 1.9569 -2.6436 C.3 1 noname -0.0468 28 C22 1.6638 5.1014 -0.8650 C.3 1 noname 0.0600 29 N5 -5.4041 1.6742 0.2690 N.3 1 noname -0.1119 30 O3 2.3061 5.2317 -2.1762 O.3 1 noname -0.3783 31 C23 -6.1840 0.9481 1.0816 C.2 1 noname 0.1292 32 O4 -7.4151 1.1612 1.1212 O.2 1 noname -0.2325 33 O5 -5.6401 -0.0136 1.8574 O.3 1 noname -0.1866 34 C24 -6.4665 -0.7830 2.7185 C.3 1 noname 0.0809 35 C25 -5.6076 -1.7946 3.4799 C.3 1 noname 0.0673 36 O6 -6.4340 -2.5640 4.3410 O.3 1 noname -0.3938 37 H1 1.7257 -3.8509 0.8089 H 1 noname 0.0465 38 H2 1.4552 -4.2669 -1.0126 H 1 noname 0.0465 39 H3 -0.6152 -3.9319 -1.5000 H 1 noname 0.0433 40 H4 -1.5986 -2.5676 -0.6420 H 1 noname 0.0433 41 H5 -0.2783 -2.5764 -3.2424 H 1 noname 0.0243 42 H6 -1.3337 -1.3480 -2.5039 H 1 noname 0.0243 43 H7 0.4116 -1.3480 -2.1546 H 1 noname 0.0243 44 H8 4.4000 -3.9179 0.3243 H 1 noname 0.0260 45 H9 3.7841 -4.5659 -1.2149 H 1 noname 0.0260 46 H10 4.8835 -3.1660 -1.2149 H 1 noname 0.0260 47 H11 2.4144 -2.8086 -2.7022 H 1 noname 0.0260 48 H12 1.6874 -1.4233 -1.8532 H 1 noname 0.0260 49 H13 3.4272 -1.4233 -2.2292 H 1 noname 0.0260 50 H14 -1.1324 3.1012 -0.3420 H 1 noname 0.0630 51 H15 -1.8481 -1.1049 0.6361 H 1 noname 0.0630 52 H16 -3.6109 3.5379 -0.2799 H 1 noname 0.0639 53 H17 -4.3037 -0.6982 0.7141 H 1 noname 0.0639 54 H18 4.7392 3.1929 -1.2097 H 1 noname 0.0493 55 H19 1.6655 3.7815 0.8563 H 1 noname 0.0459 56 H20 3.2985 4.6549 0.4890 H 1 noname 0.0459 57 H21 4.3315 5.1686 -2.2547 H 1 noname 0.0582 58 H22 3.3709 4.1944 -3.5556 H 1 noname 0.0582 59 H23 3.5740 1.0425 -2.0562 H 1 noname 0.0247 60 H24 2.7742 2.0672 -3.2723 H 1 noname 0.0247 61 H25 4.5468 1.9047 -3.2723 H 1 noname 0.0247 62 H26 0.6979 4.6455 -1.0825 H 1 noname 0.0580 63 H27 1.7099 6.1048 -0.4418 H 1 noname 0.0580 64 H28 -5.8110 2.3936 -0.3114 H 1 noname 0.1395 65 H29 -6.8737 -0.0748 3.4401 H 1 noname 0.0597 66 H30 -7.1365 -1.3365 2.0605 H 1 noname 0.0597 67 H31 -5.2005 -2.5028 2.7583 H 1 noname 0.0587 68 H32 -4.9377 -1.2412 4.1379 H 1 noname 0.0587 69 H33 -6.2186 -2.3634 5.2548 H 1 noname 0.2101 @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 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 12 17 2 18 13 17 1 19 14 18 2 20 14 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 23 20 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 23 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 28 30 1 34 29 31 1 35 31 32 2 36 31 33 1 37 33 34 1 38 34 35 1 39 35 36 1 40 5 37 1 41 5 38 1 42 6 39 1 43 6 40 1 44 10 41 1 45 10 42 1 46 10 43 1 47 15 44 1 48 15 45 1 49 15 46 1 50 16 47 1 51 16 48 1 52 16 49 1 53 18 50 1 54 19 51 1 55 21 52 1 56 22 53 1 57 23 54 1 58 24 55 1 59 24 56 1 60 26 57 1 61 26 58 1 62 27 59 1 63 27 60 1 64 27 61 1 65 28 62 1 66 28 63 1 67 29 64 1 68 34 65 1 69 34 66 1 70 35 67 1 71 35 68 1 72 36 69 1 @SUBSTRUCTURE 1 noname 1