HMDB0030626 RDKit 3D Castacrenin B 62 68 0 0 0 0 0 0 0 0999 V2000 0.2209 -0.8712 1.4925 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8120 -0.1394 1.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7049 0.1419 2.3240 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8921 0.8464 2.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1346 1.5244 0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4055 1.1592 0.4231 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3302 -0.2022 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3674 -0.6394 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6606 -0.4091 -0.4528 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5077 -0.9285 1.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9008 -1.1235 1.6116 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0287 -0.0937 2.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0920 0.6242 3.1588 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1643 1.2145 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4075 1.7665 -1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5197 2.5638 -1.5999 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5344 1.5210 -2.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8074 2.0862 -3.6970 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4180 0.7335 -2.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4466 0.4974 -3.3765 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1923 0.1950 -1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9767 -0.6413 -0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9391 -2.0040 -1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2669 -2.5547 -1.4408 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0725 -2.7956 -0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9955 -4.1730 -1.0436 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2521 -2.2461 -0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3534 -2.9248 -0.2367 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4601 -2.3385 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5322 -3.0049 0.3438 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5703 -0.9772 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7568 -0.3919 0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8051 0.9691 0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9881 1.5588 1.3503 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6588 1.7430 0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7278 3.1198 0.9461 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4749 1.1599 0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3781 1.8487 0.1382 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 1.2819 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1998 1.9698 -0.4367 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1651 -0.0801 -0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3022 -0.8711 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4397 -0.2076 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0593 0.4387 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8872 1.6387 3.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1703 2.6480 1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3385 -0.4881 -0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1144 -0.2008 -1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2402 -1.7448 -0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1773 0.1562 -1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9902 -1.8997 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2510 -0.2040 1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6271 -0.7625 3.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8327 1.5596 3.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6850 2.9582 -2.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1970 1.9227 -4.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2692 -0.0755 -3.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2960 -3.5559 -1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7876 -4.7775 -0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6170 -1.0381 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7952 0.9717 1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5803 3.5461 1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 5 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 2 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 33 35 1 0 35 36 1 0 35 37 2 0 37 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 2 0 42 43 1 0 21 44 2 0 44 2 1 0 12 4 1 0 44 14 1 0 41 22 1 0 42 27 1 0 43 31 2 0 43 37 1 0 4 45 1 0 5 46 1 0 7 47 1 0 8 48 1 0 8 49 1 0 9 50 1 0 10 51 1 0 11 52 1 0 12 53 1 0 13 54 1 0 16 55 1 0 18 56 1 0 20 57 1 0 24 58 1 0 26 59 1 0 32 60 1 0 34 61 1 0 36 62 1 0 M END