53383326 -OEChem-04262416193D 58 62 0 1 0 0 0 0 0999 V2000 -0.9268 0.8258 1.2293 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2513 -0.5340 1.3954 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 -0.0076 2.8791 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9673 0.3890 -0.7271 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5838 0.6791 -0.4272 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5652 1.4397 -0.3919 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4845 -7.0119 -0.2056 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3734 -0.1574 -0.9031 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5767 1.1143 -1.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3979 -1.6611 -0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3052 0.5206 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.1550 0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8724 1.6062 -1.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0170 0.7949 0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9338 1.3400 -3.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7108 1.2612 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4136 -2.4577 -1.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2318 -2.2521 0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5077 2.3111 -2.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8652 0.5047 0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6678 2.5920 0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7658 0.6800 1.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5755 2.0436 -4.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3911 -3.8451 -1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2543 -3.6396 0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8634 2.5287 -3.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4428 -4.4361 -0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9765 1.0787 1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7791 3.1661 1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9425 -0.9229 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4455 3.4280 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9334 2.4094 1.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0002 1.1548 2.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1910 0.7316 3.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0594 0.0285 3.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4658 -5.8574 -0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7923 0.0233 -1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8138 0.0381 -1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0669 1.0076 -3.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0641 -2.0134 -2.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8720 -1.6871 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5138 2.6990 -2.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0678 2.2130 -4.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0284 -4.4527 -2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9071 -4.0860 1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3647 3.0768 -4.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8839 0.5040 1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7602 4.2008 1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9355 -1.3482 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2243 -1.5325 0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7529 -1.0153 -1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7023 4.4938 0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9595 3.2231 -0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7339 3.2745 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7984 2.8562 1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6825 1.7336 1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 0.9158 4.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7392 -0.4810 4.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 12 2 0 0 0 0 3 22 1 0 0 0 0 3 35 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 5 38 1 0 0 0 0 6 13 1 0 0 0 0 6 14 2 0 0 0 0 7 36 3 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 37 1 0 0 0 0 9 13 1 0 0 0 0 9 15 2 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 12 14 1 0 0 0 0 13 19 2 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 15 39 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 24 1 0 0 0 0 17 40 1 0 0 0 0 18 25 2 0 0 0 0 18 41 1 0 0 0 0 19 26 1 0 0 0 0 19 42 1 0 0 0 0 20 28 1 0 0 0 0 20 30 1 0 0 0 0 21 29 2 0 0 0 0 21 31 1 0 0 0 0 22 33 2 0 0 0 0 23 26 2 0 0 0 0 23 43 1 0 0 0 0 24 27 2 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 36 1 0 0 0 0 28 32 2 0 0 0 0 28 47 1 0 0 0 0 29 32 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 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 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 35 2 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 M END > 53383326 > 1 > 2 35 8 34 26 27 32 18 20 28 21 25 33 13 30 11 24 19 29 9 16 22 23 15 6 17 37 31 7 12 14 1 36 5 10 4 3 > 51 1 -0.57 10 -0.14 11 0.57 12 0.63 13 0.18 14 0.53 15 -0.15 16 0.12 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.14 21 -0.14 22 0.05 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.07 28 -0.15 29 -0.15 3 -0.28 30 0.14 31 0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.01 36 0.48 38 0.37 39 0.15 4 -0.48 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.55 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.63 7 -0.56 8 0.5 9 0.12 > 6 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 5 3 22 33 34 35 rings 6 10 17 18 24 25 27 rings 6 16 20 21 28 29 32 rings 6 4 6 9 12 13 14 rings 6 9 13 15 19 23 26 rings > 36 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 032E909E00000002 > 123.6703 > 55.887 > 10074138 170 18055048098865031411 11049842 53 18338529581311965726 11377469 6 17610318808810569918 11421498 54 17178008497168230630 11607047 191 17845917560056904096 11725454 13 17131822188382828188 11763715 3 17543902860036453722 12128747 34 17917706878006425122 12422481 6 18043514028431139232 12758862 11 17843433824137556772 12788726 201 17757566509133869043 13009979 54 17757249837411805666 13383668 362 18122073001303105867 15131766 46 15183391715799348411 15297060 5 18126317240018237741 15328829 1 17825099557104390494 15842332 3 17752198650680631206 15878777 1 15145207863256690102 16090146 7 18191841591561294367 17980427 26 17628326330676179198 18681886 176 18263383471986207972 20505436 4 17606425351741462516 21033648 29 18273490169957183136 21716022 299 17265572078137182422 23559900 14 17831313701126399689 23598288 3 17972611157788874962 376196 1 16773213163684866544 50150288 127 17609244555094061179 513202 73 17099438109607295722 > 703.33 10.39 6.42 3.84 9.08 16.05 -0.44 -11.46 9.15 3.49 -2.42 -8.3 -3.45 -2.74 > 1565.298 > 369.5 > 2 5 10 $$$$