@MOLECULE 50303297 77 82 1 SMALL USER_CHARGES @ATOM 1 O1 3.9665 12.4574 -20.9374 O.2 1 noname -0.2544 2 C1 4.6599 13.2437 -20.2566 C.2 1 noname 0.1199 3 N1 5.1950 12.8341 -19.0984 N.3 1 noname -0.1293 4 N2 4.8681 14.4962 -20.6850 N.3 1 noname -0.1235 5 C2 4.9868 11.5816 -18.6700 C.2 1 noname -0.0326 6 C3 4.3330 14.9058 -21.8432 C.2 1 noname -0.0033 7 C4 5.5419 11.1566 -17.4686 C.2 1 noname -0.0238 8 C5 4.2158 10.7073 -19.4271 C.2 1 noname -0.0238 9 C6 3.1345 14.3592 -22.2869 C.2 1 noname -0.0218 10 C7 4.9765 15.8774 -22.6009 C.2 1 noname -0.0218 11 C8 5.3259 9.8574 -17.0242 C.2 1 noname -0.0221 12 C9 3.9998 9.4080 -18.9827 C.2 1 noname -0.0221 13 C10 2.5795 14.7841 -23.4883 C.2 1 noname -0.0118 14 C11 4.4214 16.3023 -23.8024 C.2 1 noname -0.0118 15 C12 4.5549 8.9831 -17.7813 C.2 1 noname 0.0016 16 C13 3.2229 15.7557 -24.2461 C.2 1 noname -0.0180 17 O2 4.3451 7.7213 -17.3497 O.3 1 noname -0.2746 18 C14 2.6678 16.1806 -25.4475 C.2 1 noname 0.0745 19 C15 5.3694 6.8739 -17.8489 C.3 1 noname 0.0661 20 N3 3.2861 17.1443 -26.2199 N.2 1 noname -0.2585 21 N4 1.4924 15.6604 -25.9061 N.2 1 noname -0.2430 22 C16 5.1317 5.4438 -17.3597 C.3 1 noname 0.0217 23 C17 2.7749 17.6708 -27.3895 C.2 1 noname 0.0576 24 C18 0.9915 16.0719 -27.1036 C.2 1 noname 0.1130 25 N5 6.1863 4.5713 -17.8736 N.3 1 noname -0.3070 26 N6 3.3376 18.8304 -27.9293 N.3 1 noname -0.0865 27 C19 1.5987 17.0419 -27.8923 C.2 1 noname -0.0170 28 N7 -0.1383 15.7007 -27.7177 N.3 1 noname 0.0463 29 C20 5.9591 3.2048 -17.4063 C.3 1 noname -0.0135 30 C21 6.1696 4.5956 -19.3353 C.3 1 noname -0.0135 31 C22 3.8328 19.8729 -27.0071 C.3 1 noname 0.0310 32 C23 3.3153 18.9996 -29.3846 C.3 1 noname 0.0310 33 C24 0.7656 17.2228 -29.0012 C.2 1 noname 0.0332 34 N8 -0.2606 16.3754 -28.8224 N.2 1 noname -0.2893 35 C25 -1.0488 14.7341 -27.2434 C.3 1 noname -0.0146 36 C26 4.0042 21.2674 -27.7131 C.3 1 noname 0.0713 37 C27 3.4009 20.5076 -29.8101 C.3 1 noname 0.0713 38 C28 -2.1008 15.4128 -26.3638 C.3 1 noname -0.0473 39 O3 2.9725 21.3690 -28.7246 O.3 1 noname -0.3721 40 C29 5.2994 21.3428 -28.5535 C.3 1 noname -0.0229 41 C30 4.8656 20.9198 -29.9748 C.3 1 noname -0.0229 42 H1 5.7553 13.4694 -18.5483 H 1 noname 0.1385 43 H2 5.4284 15.1315 -20.1349 H 1 noname 0.1385 44 H3 6.1465 11.8423 -16.8749 H 1 noname 0.0640 45 H4 3.7805 11.0405 -20.3692 H 1 noname 0.0640 46 H5 2.6300 13.5973 -21.6927 H 1 noname 0.0639 47 H6 5.9163 16.3061 -22.2530 H 1 noname 0.0639 48 H7 5.7612 9.5242 -16.0821 H 1 noname 0.0650 49 H8 3.3951 8.7224 -19.5764 H 1 noname 0.0650 50 H9 1.6396 14.3554 -23.8363 H 1 noname 0.0630 51 H10 4.9260 17.0642 -24.3966 H 1 noname 0.0630 52 H11 5.2527 6.8839 -18.9326 H 1 noname 0.0585 53 H12 6.2926 7.2363 -17.3967 H 1 noname 0.0585 54 H13 5.2441 5.4441 -16.2756 H 1 noname 0.0454 55 H14 4.2042 5.0917 -17.8114 H 1 noname 0.0454 56 H15 5.9565 3.1893 -16.3164 H 1 noname 0.0394 57 H16 4.9978 2.8491 -17.7770 H 1 noname 0.0394 58 H17 6.7536 2.5572 -17.7770 H 1 noname 0.0394 59 H18 6.1653 3.5741 -19.7156 H 1 noname 0.0394 60 H19 5.2757 5.1153 -19.6800 H 1 noname 0.0394 61 H20 7.0555 5.1153 -19.7002 H 1 noname 0.0394 62 H21 3.0476 19.9831 -26.2592 H 1 noname 0.0462 63 H22 4.8259 19.5366 -26.7093 H 1 noname 0.0462 64 H23 4.2224 18.5090 -29.7376 H 1 noname 0.0462 65 H24 2.3387 18.6279 -29.6949 H 1 noname 0.0462 66 H25 0.8924 17.8984 -29.8471 H 1 noname 0.0865 67 H26 -1.5474 14.3469 -28.1320 H 1 noname 0.0487 68 H27 -0.4595 14.0667 -26.6147 H 1 noname 0.0487 69 H28 3.9445 22.0600 -26.9673 H 1 noname 0.0616 70 H29 2.7783 20.6612 -30.6915 H 1 noname 0.0616 71 H30 -1.8542 15.2536 -25.3141 H 1 noname 0.0247 72 H31 -2.1164 16.4819 -26.5754 H 1 noname 0.0247 73 H32 -3.0813 14.9862 -26.5754 H 1 noname 0.0247 74 H33 5.6088 22.3871 -28.5964 H 1 noname 0.0294 75 H34 5.9866 20.5859 -28.1756 H 1 noname 0.0294 76 H35 5.4324 20.0304 -30.2503 H 1 noname 0.0294 77 H36 4.8929 21.8028 -30.6132 H 1 noname 0.0294 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 2 26 22 25 1 27 23 26 1 28 23 27 2 29 24 28 1 30 24 27 1 31 25 29 1 32 25 30 1 33 26 31 1 34 26 32 1 35 27 33 1 36 28 34 1 37 28 35 1 38 31 36 1 39 32 37 1 40 33 34 2 41 35 38 1 42 36 39 1 43 36 40 1 44 37 41 1 45 37 39 1 46 40 41 1 47 3 42 1 48 4 43 1 49 7 44 1 50 8 45 1 51 9 46 1 52 10 47 1 53 11 48 1 54 12 49 1 55 13 50 1 56 14 51 1 57 19 52 1 58 19 53 1 59 22 54 1 60 22 55 1 61 29 56 1 62 29 57 1 63 29 58 1 64 30 59 1 65 30 60 1 66 30 61 1 67 31 62 1 68 31 63 1 69 32 64 1 70 32 65 1 71 33 66 1 72 35 67 1 73 35 68 1 74 36 69 1 75 37 70 1 76 38 71 1 77 38 72 1 78 38 73 1 79 40 74 1 80 40 75 1 81 41 76 1 82 41 77 1 @SUBSTRUCTURE 1 noname 1