@MOLECULE 86278193 58 60 1 SMALL USER_CHARGES @ATOM 1 N1 -0.5597 -0.5175 -2.4740 N.3 1 noname -0.3299 2 C1 3.4214 0.3911 -0.5679 C.3 1 noname -0.0260 3 C2 1.9105 -0.1682 -0.6596 C.3 1 noname -0.0291 4 C3 4.3603 -0.7771 -1.1598 C.3 1 noname -0.0328 5 C4 4.0003 -2.2776 -0.7120 C.3 1 noname -0.0377 6 C5 0.6994 0.8634 -0.8667 C.3 1 noname -0.0169 7 C6 1.7443 -1.3612 0.3260 C.3 1 noname -0.0491 8 C7 3.5106 1.7327 -1.3831 C.3 1 noname -0.0473 9 C8 2.5388 -2.5743 -0.2303 C.3 1 noname -0.0498 10 C9 5.9371 -0.6365 -1.2366 C.3 1 noname -0.0494 11 C10 4.4358 -3.2992 -1.8318 C.3 1 noname -0.0470 12 C11 1.0014 1.8368 -2.0586 C.3 1 noname -0.0463 13 C12 2.4840 1.9397 -2.5329 C.3 1 noname -0.0522 14 C13 5.7768 -2.9011 -2.5559 C.3 1 noname -0.0388 15 C14 3.8915 0.8939 0.8328 C.3 1 noname -0.0591 16 C15 6.7030 -1.8739 -1.8254 C.3 1 noname -0.0499 17 C16 -0.6768 0.2306 -1.2234 C.3 1 noname -0.0019 18 C17 0.4059 1.7148 0.3835 C.3 1 noname -0.0581 19 C18 5.4643 -2.3938 -3.9651 C.3 1 noname -0.0442 20 C19 4.7632 -3.4968 -4.7605 C.3 1 noname -0.0625 21 C20 6.7669 -2.0071 -4.6685 C.3 1 noname -0.0625 22 H1 1.8796 -0.6428 -1.6545 H 1 noname 0.0314 23 H2 4.1357 -0.6876 -2.2302 H 1 noname 0.0311 24 H3 4.6289 -2.5477 0.1379 H 1 noname 0.0306 25 H4 0.6892 -1.6231 0.4048 H 1 noname 0.0270 26 H5 2.1212 -1.0481 1.2997 H 1 noname 0.0270 27 H6 3.4633 2.5784 -0.6971 H 1 noname 0.0272 28 H7 4.5132 1.7937 -1.8064 H 1 noname 0.0272 29 H8 1.9758 -3.0363 -1.0412 H 1 noname 0.0269 30 H9 2.5710 -3.3529 0.5318 H 1 noname 0.0269 31 H10 6.1949 0.2556 -1.8073 H 1 noname 0.0270 32 H11 6.3266 -0.5022 -0.2275 H 1 noname 0.0270 33 H12 3.6384 -3.3918 -2.5691 H 1 noname 0.0272 34 H13 4.5568 -4.2640 -1.3392 H 1 noname 0.0272 35 H14 0.3656 1.5814 -2.9063 H 1 noname 0.0273 36 H15 0.6866 2.8205 -1.7100 H 1 noname 0.0273 37 H16 2.6658 1.2065 -3.3187 H 1 noname 0.0267 38 H17 2.6407 2.9127 -2.9987 H 1 noname 0.0267 39 H18 6.3500 -3.8094 -2.7419 H 1 noname 0.0305 40 H19 4.9215 1.2443 0.7662 H 1 noname 0.0236 41 H20 3.2497 1.7123 1.1593 H 1 noname 0.0236 42 H21 3.8315 0.0764 1.5513 H 1 noname 0.0236 43 H22 7.2464 -2.3787 -1.0266 H 1 noname 0.0269 44 H23 7.4826 -1.5331 -2.5068 H 1 noname 0.0269 45 H24 -1.4200 1.0193 -1.3400 H 1 noname 0.0431 46 H25 -0.9848 -0.4435 -0.4241 H 1 noname 0.0431 47 H26 -0.4235 2.3910 0.1761 H 1 noname 0.0236 48 H27 0.1425 1.0609 1.2148 H 1 noname 0.0236 49 H28 1.2912 2.2949 0.6440 H 1 noname 0.0236 50 H29 4.8132 -1.5220 -3.9013 H 1 noname 0.0300 51 H30 -1.4636 -0.9331 -2.7082 H 1 noname 0.1184 52 H31 -0.2709 0.1146 -3.2233 H 1 noname 0.1184 53 H32 6.5442 -1.6457 -5.6724 H 1 noname 0.0233 54 H33 7.2663 -1.2213 -4.1018 H 1 noname 0.0233 55 H34 7.4180 -2.8789 -4.7323 H 1 noname 0.0233 56 H35 4.5406 -3.1354 -5.7644 H 1 noname 0.0233 57 H36 3.8352 -3.7723 -4.2594 H 1 noname 0.0233 58 H37 5.4143 -4.3687 -4.8243 H 1 noname 0.0233 @BOND 1 1 17 1 2 1 51 1 3 1 52 1 4 2 3 1 5 2 4 1 6 2 8 1 7 2 15 1 8 3 6 1 9 3 7 1 10 3 22 1 11 4 5 1 12 4 10 1 13 4 23 1 14 5 9 1 15 5 11 1 16 5 24 1 17 6 12 1 18 6 17 1 19 6 18 1 20 7 9 1 21 7 25 1 22 7 26 1 23 8 13 1 24 8 27 1 25 8 28 1 26 9 29 1 27 9 30 1 28 10 16 1 29 10 31 1 30 10 32 1 31 11 14 1 32 11 33 1 33 11 34 1 34 12 13 1 35 12 35 1 36 12 36 1 37 13 37 1 38 13 38 1 39 14 16 1 40 14 19 1 41 14 39 1 42 15 40 1 43 15 41 1 44 15 42 1 45 16 43 1 46 16 44 1 47 17 45 1 48 17 46 1 49 18 47 1 50 18 48 1 51 18 49 1 52 19 20 1 53 19 21 1 54 19 50 1 55 20 56 1 56 20 57 1 57 20 58 1 58 21 53 1 59 21 54 1 60 21 55 1 @SUBSTRUCTURE 1 noname 1