44492448 -OEChem-05062403163D 82 86 0 1 0 0 0 0 0999 V2000 0.5424 0.8337 -1.8506 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6101 4.4336 -1.4777 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2078 5.8576 0.4019 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1606 -2.4839 6.5215 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9882 -0.6971 -6.3469 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2013 3.3466 -0.4823 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1662 -1.2559 0.2924 N 0 0 1 0 0 0 0 0 0 0 0 0 0.2617 -0.3698 -4.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2871 -5.3524 -5.1486 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2801 1.0818 -0.2439 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7086 0.2606 -1.4284 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4505 2.5757 -0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -1.1865 -1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0944 3.8805 0.8425 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6299 0.5227 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6572 3.6570 -1.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3835 1.6132 -2.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4322 3.0045 -2.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0740 5.4074 0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 3.3548 1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0254 -2.5895 0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5916 -0.9152 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2479 1.0182 -4.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3384 3.8057 -3.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0242 -2.5618 2.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1367 1.8197 -5.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1807 3.2099 -5.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9691 -3.3292 3.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8747 -1.7683 3.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3356 -1.1236 -5.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0146 -3.3033 4.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8292 -1.7423 4.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1155 -2.5099 5.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1186 -2.5916 -5.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0497 -3.4680 -5.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0153 -3.0940 -4.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 -1.2500 7.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8026 -4.8271 -5.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1700 -4.4698 -4.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8307 -0.1762 6.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7535 -1.0812 8.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7492 1.0665 7.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8351 0.1614 8.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0837 1.2352 8.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5945 1.0507 0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4459 0.2456 -2.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1915 3.0535 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8503 2.6786 -1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2504 -1.6866 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3554 -1.7237 -1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6786 3.5267 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5677 -0.5259 0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0024 1.0838 1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3784 0.5985 -0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2402 5.7881 1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8304 5.8609 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2877 3.7402 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4764 2.2616 1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6051 3.6436 2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0198 -2.9853 0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6908 -3.3110 0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0384 -1.0358 1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1612 -1.5398 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7603 0.1341 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3860 4.8890 -3.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0669 1.4085 -6.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1112 3.8303 -6.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6179 -0.8747 -3.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1935 6.8294 0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6764 -3.9509 2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6241 -1.1729 2.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7532 -3.9026 4.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5576 -1.1339 5.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9496 -3.1181 -6.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7898 -2.4630 -4.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4986 -5.5525 -6.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0400 -4.9123 -4.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 -0.2852 5.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3411 -1.9142 8.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3379 1.9015 6.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4836 0.2929 9.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1464 2.2024 8.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 3 19 1 0 0 0 0 3 69 1 0 0 0 0 4 33 1 0 0 0 0 4 37 1 0 0 0 0 5 30 2 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 30 1 0 0 0 0 8 68 1 0 0 0 0 9 38 2 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 45 1 0 0 0 0 11 13 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 25 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 24 65 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 28 31 1 0 0 0 0 28 70 1 0 0 0 0 29 32 2 0 0 0 0 29 71 1 0 0 0 0 30 34 1 0 0 0 0 31 33 2 0 0 0 0 31 72 1 0 0 0 0 32 33 1 0 0 0 0 32 73 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 38 1 0 0 0 0 35 74 1 0 0 0 0 36 39 2 0 0 0 0 36 75 1 0 0 0 0 37 40 2 0 0 0 0 37 41 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 40 42 1 0 0 0 0 40 78 1 0 0 0 0 41 43 2 0 0 0 0 41 79 1 0 0 0 0 42 44 2 0 0 0 0 42 80 1 0 0 0 0 43 44 1 0 0 0 0 43 81 1 0 0 0 0 44 82 1 0 0 0 0 M END > 44492448 > 1.2 > 1 9 36 83 22 81 19 74 79 64 91 51 16 78 24 27 28 63 80 86 53 38 93 77 60 76 85 6 48 34 25 41 68 84 35 32 69 29 71 82 42 7 21 92 47 59 31 89 66 2 50 67 5 20 49 87 15 56 61 23 72 37 88 75 73 57 14 58 39 54 8 52 65 3 33 44 11 45 90 18 4 40 70 10 46 30 55 17 12 62 13 43 26 > 59 1 -0.36 11 0.28 12 0.3 13 0.27 14 0.3 16 0.54 17 0.08 18 0.09 19 0.28 2 -0.57 21 0.41 22 0.27 23 0.12 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.54 31 -0.15 32 -0.15 33 0.08 34 0.09 35 -0.15 36 -0.15 37 0.08 38 0.16 39 0.16 4 -0.17 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 -0.57 6 -0.66 65 0.15 66 0.15 67 0.15 68 0.37 69 0.4 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.55 80 0.15 81 0.15 82 0.15 9 -0.62 > 12 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 donor 1 9 acceptor 6 17 18 23 24 26 27 rings 6 25 28 29 31 32 33 rings 6 37 40 41 42 43 44 rings 6 9 34 35 36 38 39 rings > 44 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 02A6E6A000000001 > 165.9465 > 65.975 > 10290309 65 15033346870130081300 10462674 296 14589449111293727758 117089 54 15667222156820328863 12522641 126 15230935986036990550 12857493 111 15666941777128641839 14294032 229 15315655560270801802 14659021 117 15740406668873335175 15361156 5 14961558884042634668 18393751 57 15826832586294442829 18608769 82 15601353675111906515 19304144 158 15316216225095503458 19611394 137 15953207266178392531 20028762 73 15085995215037058262 21779490 94 14452937076556842577 22956985 138 15664973668468269766 3552219 110 16038218352810970523 437795 163 15885366316101001858 4625314 4 15748568347743789986 5265222 85 15462589702554028445 550186 72 15674538238461485064 6700243 42 16904331077002673058 68570916 9 15454705126336389683 > 856.23 20.79 8.32 1.35 37.51 3.68 0.32 -15.7 0.99 -10.89 -1.12 0.04 0.17 0.83 > 1849.186 > 464.4 > 2 5 10 $$$$