15051752 -OEChem-05092408473D 60 63 0 1 0 0 0 0 0999 V2000 1.6049 0.0095 1.8554 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4537 0.0456 0.4087 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2211 -2.3814 0.7498 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8781 -0.8565 -2.4558 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4575 0.8552 -1.7549 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1601 -0.8689 0.4374 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9374 1.3850 -0.2544 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8793 -4.4843 0.0833 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7441 1.3876 -3.1085 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 2.7647 1.3902 N 0 0 2 0 0 0 0 0 0 0 0 0 0.3176 0.5622 2.0137 N 0 0 1 0 0 0 0 0 0 0 0 0 1.1026 -4.1067 2.2142 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9962 1.9095 0.3759 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1540 2.7187 1.3396 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0732 0.3972 0.5437 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4090 1.9714 2.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2138 -0.3581 -0.5204 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1077 3.9947 0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2704 -0.1843 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6739 0.2655 1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5314 -1.8669 -0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2358 -0.4455 -1.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0381 0.4438 1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0165 0.3343 -0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9904 0.1734 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 -0.2693 -0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4400 0.3623 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4550 -0.0859 -0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4399 -3.7241 0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6476 0.1934 -3.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2619 -0.3594 -4.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0316 -1.7610 1.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1455 1.9783 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9672 2.2495 -0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6159 3.5825 0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5782 2.4182 2.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9436 2.0434 3.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3987 0.0356 -1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1285 3.8372 0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1524 4.7783 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5162 4.3854 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5870 -2.0467 -0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9331 -2.3878 -1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3540 0.7878 2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3292 -0.4758 -1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5808 0.7080 1.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9990 0.4633 -0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9024 0.1435 -1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5256 -1.1631 -0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7419 -3.4392 2.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2029 -5.0682 2.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6553 -0.9461 -4.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0792 0.4658 -5.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -0.9745 -5.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9904 -2.0654 1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4179 -1.3009 2.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6248 -2.6541 1.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9272 1.2211 0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9805 2.4927 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4712 2.7125 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 24 1 0 0 0 0 3 21 1 0 0 0 0 3 29 1 0 0 0 0 4 22 1 0 0 0 0 4 30 1 0 0 0 0 5 24 2 0 0 0 0 6 27 1 0 0 0 0 6 32 1 0 0 0 0 7 27 1 0 0 0 0 7 33 1 0 0 0 0 8 29 2 0 0 0 0 9 30 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 12 29 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 26 2 0 0 0 0 23 25 2 0 0 0 0 23 44 1 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 30 31 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 M END > 15051752 > 1 > 1 28 23 45 38 55 53 40 37 54 24 56 27 51 15 25 43 46 60 34 14 29 26 32 58 50 39 3 5 35 47 6 52 49 10 41 12 11 9 31 59 18 36 17 42 13 2 4 22 61 16 48 30 57 44 21 19 8 33 20 7 > 39 1 -0.26 10 -0.59 11 -0.49 12 -0.8 13 -0.04 14 -0.04 15 0.65 16 0.46 17 0.14 18 0.27 19 -0.14 2 -0.43 20 0.1 21 0.28 22 0.08 23 -0.15 24 0.66 25 -0.14 26 -0.15 27 0.7 28 0.06 29 0.78 3 -0.43 30 0.66 31 0.06 32 0.28 33 0.28 34 0.1 35 0.1 4 -0.23 44 0.15 45 0.15 5 -0.57 50 0.37 51 0.37 6 -0.56 7 -0.56 8 -0.57 9 -0.57 > 10.8 > 10 1 10 cation 1 12 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 1 11 15 17 19 20 rings 6 19 20 22 23 25 26 rings 7 1 10 11 13 14 15 16 rings > 33 > 0 > 4 > 0 > 0 > 0 > 1 > 2 > 00E5ABE800000001 > 116.7141 > 51.426 > 10165383 225 18259709999315771942 11578080 2 17825388479348859397 12058002 1 16880514434762260036 133893 2 17765665331226388618 13583140 156 18412826885320821963 13636023 51 17895756167355367551 15849732 13 17275103920875169204 16945 1 17773901781820673168 17980427 26 18268973414702351676 19319366 153 18130499855016380274 20691752 17 18267285707561955188 229495 10 18191292784966314439 23558518 356 17481960725623565778 23559900 14 18186805764439966681 25222932 49 17986107638347735207 3380486 77 17842559544414547563 340366 18 17274826903979696436 3493558 16 17824836541708058996 4058900 60 18337400425577378264 484985 159 16387891173573685539 57527306 92 17917712362352770400 6442390 28 18192151722712414531 9999458 23 18340491152767928045 > 611.36 8.74 3.89 3.18 9.96 1.58 -4.2 -3.11 0.82 -3.54 2.97 0.25 1.43 0.21 > 1306.96 > 334.8 > 2 5 10 $$$$