11954197
-OEChem-03232314023D
76 79 0 1 0 0 0 0 0999 V2000
-1.6544 2.5796 -0.7653 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7847 0.9582 1.2152 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2808 1.5443 0.4600 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5340 -1.1214 -0.4901 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1128 0.2076 -0.9283 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6444 0.1455 -1.0045 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2159 -0.2717 0.3855 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0257 -0.7191 -0.5949 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0493 -1.4163 0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7914 -0.4270 0.3379 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6641 0.5915 -2.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4847 -1.4986 1.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0947 0.0928 -1.9094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2603 1.4868 -1.4549 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0415 -1.8513 -0.5444 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2119 -2.3180 -1.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4382 0.7237 -0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3268 -0.4091 1.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7369 1.5656 -1.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2062 -1.7549 -0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9326 0.9009 -0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8461 -0.2898 1.9143 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4940 -1.3618 -0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3620 0.9322 1.1610 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8766 -2.6716 0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9642 -0.3169 0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3977 0.1341 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9548 1.2390 0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0568 0.7897 2.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1511 2.5360 0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1394 0.9664 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9371 -0.6063 -1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9955 0.5665 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2311 -0.0242 0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3886 -0.6319 1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4268 -2.3606 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6477 1.6714 -2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2539 0.1018 -3.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7948 -2.4209 0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7740 -1.6087 2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4369 -0.5135 -2.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7867 0.9360 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0579 1.6224 -2.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8665 -2.5376 -1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8629 -2.4811 -1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6167 -2.1833 -2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6209 -3.2547 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8821 0.4362 2.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0143 -1.3155 2.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2536 2.3739 -1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2892 -1.8304 -0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7487 -1.8652 -1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9220 -2.6242 0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2795 1.8212 -0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4504 0.0914 -0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3321 -1.2004 1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1355 -0.2169 2.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1674 -2.2280 -0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6102 -0.9494 -1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9964 1.8475 1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7450 -2.0384 1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7711 -3.2812 0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0560 -3.3874 0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0155 3.4030 -1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9088 -0.7384 1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3061 0.5547 0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1172 0.1412 0.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0654 -0.7373 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4561 0.4842 -1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6368 -0.1364 2.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0730 0.6240 2.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5850 1.5393 2.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0678 2.8631 -0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6566 3.3472 1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1439 2.4332 1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8179 0.7375 0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 64 1 0 0 0 0
2 24 1 0 0 0 0
2 67 1 0 0 0 0
3 28 1 0 0 0 0
3 76 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 32 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 33 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 34 1 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 19 1 0 0 0 0
14 43 1 0 0 0 0
15 23 1 0 0 0 0
15 25 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 24 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 24 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 26 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 27 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 28 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
11954197
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
7
5
9
12
8
10
6
2
4
3
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
14 0.42
17 -0.28
19 -0.29
2 -0.68
21 0.14
24 0.28
28 0.28
3 -0.68
50 0.15
64 0.4
67 0.4
76 0.4
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7
> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 25 hydrophobe
1 3 acceptor
1 3 donor
3 28 29 30 hydrophobe
4 15 23 26 27 hydrophobe
5 4 5 8 11 13 rings
6 10 17 18 21 22 24 rings
6 4 5 6 7 9 12 rings
6 6 7 10 14 17 19 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
30
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9
> <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>
00B6681500000001
> <PUBCHEM_MMFF94_ENERGY>
95.186
> <PUBCHEM_FEATURE_SELFOVERLAP>
66.07
> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113619002141284280
10554248 39 15697156201888428836
10670039 82 13182749129872562850
10693767 8 9151181917976642228
12035758 1 18113343015425831177
12166972 35 14273750567846203671
12236239 1 16200148751465588191
12760667 363 11314302828825355318
12838862 33 17749103371531174005
13140716 1 17678197076956222419
13383668 254 18343298146932659941
13383668 362 17970922287065554969
13540713 4 17606388857657582014
13782708 43 11530771404936082808
13914758 101 13118275954437505023
14251757 52 16988562394709964808
14840074 17 16845570907106570528
14849402 71 18060418049225474017
14856354 85 15985097548521606141
14930077 153 14261060047999315512
15052358 14 11383832666931698212
15131766 46 17418081157529538816
15183329 4 11600013150190888796
15510800 12 11891612365657036264
15575132 122 16271930385143598536
15840311 113 18272377442398175022
16994733 274 17274823527971358481
17980427 23 18337389443277099646
1813 80 14635159971382783550
18393751 57 18411700993218346198
2026 5 11674865685444179384
21033648 29 18261674783497364843
21130935 74 18263933150860053595
21267235 1 17604730862926599167
21307412 95 10015582848292033948
21637258 2 13045942413035090318
21792934 111 17749667385602620263
22122407 14 17775012331667504960
22224240 67 18411983555180498407
23522609 53 14274888459338881351
23559900 14 17749403571816339389
23569914 152 9003732941292299809
23576562 1 14691989419337751057
24771293 8 18335138747939922148
2838139 119 16988561321358498512
3004659 81 16298967384750436558
3383291 50 16588031224801077659
34797466 226 18060140895048737702
350125 39 17604446127826708957
3882209 13 17395296170824473947
392239 28 18409165536874597308
397830 11 18340494464309435562
4058900 60 15410907235810118063
4093350 32 17418099789155385844
4340502 62 18186802461631682842
474113 269 15430026669686807587
5104073 3 17896597284964905258
5364581 5 18189054359739291244
59682541 35 18260272970738826611
6608658 132 15267075721955898186
9689198 14 17132119065291434888
> <PUBCHEM_SHAPE_MULTIPOLES>
599.78
19.55
2.34
1.89
16.08
0.15
-0.18
-11.25
-12.14
1.84
0.1
-0.11
-0.27
1.73
> <PUBCHEM_SHAPE_SELFOVERLAP>
1248.057
> <PUBCHEM_SHAPE_VOLUME>
340.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$