21252249
-OEChem-03232312213D
80 83 0 1 0 0 0 0 0999 V2000
0.5238 -1.8495 -1.0025 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1551 2.0677 -1.5632 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6351 -1.3505 -2.4258 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4034 -0.0831 1.3914 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1661 0.0129 1.0325 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1036 0.0233 0.4707 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8507 1.0425 -0.1946 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2340 1.0983 0.4725 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8919 -0.3207 0.3958 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3202 -0.3379 1.0664 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3730 0.2932 -0.3794 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5075 -1.3873 0.3478 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9399 -1.4367 0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2202 0.7520 0.3943 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0218 2.3246 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1355 2.1858 -0.1438 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4178 1.8342 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5628 2.1469 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0280 -1.7192 0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3734 0.3184 1.9718 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6748 -0.3001 0.1401 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6718 0.3639 -1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2291 -0.0551 2.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4330 -2.0771 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3414 -1.0059 -1.0761 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9223 0.3879 -0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7236 -1.8027 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2615 -0.2237 -0.0257 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5010 0.4261 -0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8790 -0.1892 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9614 0.5483 -1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9409 -1.6875 -0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0107 0.7291 -1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1001 1.3714 1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0264 -0.5408 -0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2108 -0.0816 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0723 -2.1105 0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3676 -2.4146 0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8784 -1.3847 2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1433 0.8375 0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3528 2.9839 -1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0855 2.8917 0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7076 3.1708 0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0580 2.2988 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7815 2.1442 -1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1955 2.8463 -0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5440 2.5148 1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9414 -1.7113 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4110 -2.5218 1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9789 -0.4744 2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5448 0.3676 2.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9008 1.2641 2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7432 -0.1721 1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8352 0.3609 -1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3701 1.1175 -1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7183 0.8815 2.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7055 -0.8582 3.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2304 0.0128 3.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9557 -3.0416 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5499 -2.2215 -1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2887 -0.9802 -0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8871 -2.7513 -1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9436 1.4420 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8588 0.3589 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7033 2.7911 -1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7697 -1.9884 -1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8776 -2.3526 0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5912 -2.2811 0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2907 -1.2871 -0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2153 -0.6579 -2.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3563 0.4188 -1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5211 1.4789 -0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7828 -0.7002 1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8108 0.4396 -2.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9597 0.1702 -0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9669 1.6165 -0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9561 -2.0728 -0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6435 -1.9034 -1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3023 -2.2592 0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0355 -0.3799 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 62 1 0 0 0 0
2 16 1 0 0 0 0
2 65 1 0 0 0 0
3 25 1 0 0 0 0
3 70 1 0 0 0 0
4 28 1 0 0 0 0
4 73 1 0 0 0 0
5 30 1 0 0 0 0
5 80 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 35 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 23 1 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 18 1 0 0 0 0
14 22 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 24 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 26 1 0 0 0 0
21 27 1 0 0 0 0
21 53 1 0 0 0 0
22 25 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 25 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
26 28 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 29 1 0 0 0 0
28 69 1 0 0 0 0
29 30 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
21252249
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
7
12
6
4
9
11
10
15
13
5
2
8
3
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
12 0.28
16 0.28
2 -0.68
25 0.28
28 0.28
3 -0.68
30 0.28
4 -0.68
5 -0.68
62 0.4
65 0.4
70 0.4
73 0.4
80 0.4
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 27 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
3 30 31 32 hydrophobe
5 6 7 11 15 17 rings
6 10 14 19 22 24 25 rings
6 6 7 8 9 12 13 rings
6 8 9 10 14 16 18 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
32
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
12
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
0144489900000001
> <PUBCHEM_MMFF94_ENERGY>
120.7058
> <PUBCHEM_FEATURE_SELFOVERLAP>
81.328
> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18272369781025851107
11181472 205 16516800356871499957
11578080 2 13191208845424825532
11719270 70 18272083899165242943
12166972 35 18202003226538242864
12236239 1 18131068247352677033
13533116 47 17346598569723673602
13617811 41 16805324392447815844
13692114 37 14692563334263759749
13782708 43 17275100635087713055
14170010 4 18260545636563786269
14251757 52 14418137317903059247
14251764 18 18131349722466492169
15183329 4 18408884036544534977
15301273 46 18131067126218506519
15840311 113 18334575784838062757
15849732 13 18341890805991263111
16728433 281 16734934650882268653
18335252 114 18411974776473099949
20105231 36 18261402139438294779
20771845 171 17604436198047878170
21267235 1 18409168788185660001
21781051 124 18338525230621124103
21792934 111 18262501637611132048
221357 26 18409168788534008076
22149856 69 18272094885970810577
23559900 14 18340768234721095168
23569917 315 18059862779190965135
23569943 247 17914625946850956174
23576562 1 17896322592406375519
249057 3 18410293626940460918
255183 451 18122624955751001722
3004659 81 18260828206693762909
335352 9 18409166627548111110
34797466 226 18343862238719082364
4073 2 17459190840698051635
4340502 62 10735876166737458864
59755656 215 18334014969240579526
6086070 43 17774159149414990179
> <PUBCHEM_SHAPE_MULTIPOLES>
629.2
22.08
2.16
1.54
45.2
0.35
-0.25
-5.01
5.62
-2.29
0.45
-1.98
-0.24
0.46
> <PUBCHEM_SHAPE_SELFOVERLAP>
1305.802
> <PUBCHEM_SHAPE_VOLUME>
356.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$