@MOLECULE 126938 58 63 1 SMALL USER_CHARGES @ATOM 1 O1 6.2694 2.6557 -1.5680 O.2 1 noname -0.2933 2 C1 5.1840 3.2744 -1.6089 C.2 1 noname 0.0454 3 N1 5.1236 4.7058 -1.9503 N.3 1 noname -0.0666 4 C2 3.8592 2.5844 -1.3080 C.3 1 noname 0.0592 5 C3 6.5003 5.2364 -1.6536 C.3 1 noname 0.0186 6 C4 3.8758 5.5505 -1.7290 C.3 1 noname 0.0186 7 C5 3.8206 1.1299 -1.7182 C.3 1 noname 0.0169 8 C6 3.7317 2.2313 0.1737 C.3 1 noname 0.0169 9 C7 6.5265 5.9878 -0.3038 C.3 1 noname 0.0113 10 C8 4.1085 6.7197 -0.7675 C.3 1 noname 0.0113 11 N2 3.4768 0.9656 -0.3673 N.3 1 noname -0.0900 12 N3 5.2253 6.5049 0.1886 N.3 1 noname -0.3037 13 C9 2.5665 0.1309 0.0626 C.2 1 noname 0.0495 14 C10 5.4471 7.7261 0.9612 C.3 1 noname -0.0132 15 N4 1.3040 0.5821 -0.1751 N.2 1 noname -0.2422 16 C11 2.8568 -1.1068 0.6487 C.2 1 noname 0.0116 17 C12 0.2490 -0.1532 0.1337 C.2 1 noname 0.0591 18 N5 1.7538 -1.8443 0.9614 N.2 1 noname -0.2344 19 C13 0.4640 -1.4358 0.7328 C.2 1 noname 0.0170 20 C14 -1.0318 0.3495 -0.1401 C.2 1 noname 0.0069 21 C15 -0.6205 -2.2585 1.0848 C.2 1 noname -0.0091 22 C16 -2.1660 -0.4450 0.1977 C.2 1 noname -0.0269 23 C17 -1.9182 -1.7384 0.8075 C.2 1 noname -0.0360 24 C18 -3.5159 0.0705 -0.0790 C.2 1 noname -0.0205 25 C19 -4.6616 -0.7293 0.2631 C.2 1 noname 0.0109 26 C20 -3.7598 1.3665 -0.6895 C.2 1 noname -0.0264 27 C21 -5.9489 -0.2243 -0.0071 C.2 1 noname 0.0438 28 C22 -5.0512 1.8912 -0.9691 C.2 1 noname 0.0022 29 N6 -7.1436 -0.7776 0.2184 N.2 1 noname -0.2007 30 C23 -6.1178 1.0339 -0.5983 C.2 1 noname 0.0272 31 C24 -8.0571 0.1118 -0.2209 C.2 1 noname 0.1318 32 O2 -7.4487 1.2211 -0.7216 O.3 1 noname -0.3546 33 N7 -9.3835 -0.0720 -0.1711 N.3 1 noname -0.0643 34 H1 3.1514 3.2669 -1.7785 H 1 noname 0.0424 35 H2 7.1411 4.3618 -1.5420 H 1 noname 0.0449 36 H3 6.7120 5.9717 -2.4299 H 1 noname 0.0449 37 H4 3.6407 5.9957 -2.6958 H 1 noname 0.0449 38 H5 3.1542 4.8957 -1.2406 H 1 noname 0.0449 39 H6 2.9827 0.8977 -2.3755 H 1 noname 0.0443 40 H7 4.8095 0.7241 -1.9317 H 1 noname 0.0443 41 H8 4.6851 2.2557 0.7015 H 1 noname 0.0443 42 H9 2.8409 2.6544 0.6379 H 1 noname 0.0443 43 H10 6.8287 5.2548 0.4441 H 1 noname 0.0443 44 H11 7.1301 6.8807 -0.4669 H 1 noname 0.0443 45 H12 4.4169 7.5658 -1.3816 H 1 noname 0.0443 46 H13 3.2134 6.7922 -0.1497 H 1 noname 0.0443 47 H14 5.4052 7.4952 2.0257 H 1 noname 0.0394 48 H15 6.4264 8.1377 0.7170 H 1 noname 0.0394 49 H16 4.6751 8.4558 0.7170 H 1 noname 0.0394 50 H17 3.8657 -1.4689 0.8467 H 1 noname 0.0873 51 H18 -1.1426 1.3302 -0.6027 H 1 noname 0.0652 52 H19 -0.4654 -3.2355 1.5427 H 1 noname 0.0646 53 H20 -2.7686 -2.3648 1.0767 H 1 noname 0.0629 54 H21 -4.5549 -1.7113 0.7239 H 1 noname 0.0652 55 H22 -2.9092 1.9928 -0.9584 H 1 noname 0.0630 56 H23 -5.2100 2.8670 -1.4282 H 1 noname 0.0651 57 H24 -10.0034 0.7252 -0.1524 H 1 noname 0.1278 58 H25 -9.7633 -1.0076 -0.1524 H 1 noname 0.1278 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 8 11 1 12 9 12 1 13 10 12 1 14 11 13 1 15 12 14 1 16 13 15 2 17 13 16 1 18 15 17 1 19 16 18 2 20 17 19 1 21 17 20 2 22 18 19 1 23 19 21 2 24 20 22 1 25 21 23 1 26 22 24 1 27 22 23 2 28 24 25 2 29 24 26 1 30 25 27 1 31 26 28 2 32 27 29 1 33 27 30 2 34 28 30 1 35 29 31 2 36 30 32 1 37 31 33 1 38 31 32 1 39 4 34 1 40 5 35 1 41 5 36 1 42 6 37 1 43 6 38 1 44 7 39 1 45 7 40 1 46 8 41 1 47 8 42 1 48 9 43 1 49 9 44 1 50 10 45 1 51 10 46 1 52 14 47 1 53 14 48 1 54 14 49 1 55 16 50 1 56 20 51 1 57 21 52 1 58 23 53 1 59 25 54 1 60 26 55 1 61 28 56 1 62 33 57 1 63 33 58 1 @SUBSTRUCTURE 1 noname 1