11778601
-OEChem-09042108273D
37 38 0 0 0 0 0 0 0999 V2000
1.5512 2.3697 -0.5888 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5672 -2.0212 1.3293 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1913 -0.5692 -1.4394 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2205 0.9103 2.1543 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5568 0.1709 0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3858 -1.3168 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1578 -1.0607 0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1417 1.1551 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9918 -0.3370 -0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3697 0.8989 -1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2511 0.4447 1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0548 -2.6408 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9829 0.1051 0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4710 -0.0048 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2015 0.3038 0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5371 -0.1467 -1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6219 -0.1596 0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8730 3.3960 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7542 -0.4433 -1.8300 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8391 -0.4563 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9051 -0.5981 -1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8424 1.6617 -1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8329 -3.0824 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7429 -3.3376 -0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1467 -2.5573 0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8403 -0.3216 -0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2736 0.7121 1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8349 -2.9030 1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3182 -1.5215 -1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6720 -0.0156 -1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5899 -0.0543 2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6688 3.0770 1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2537 4.2690 0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9254 3.6805 0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8073 -0.5493 -2.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7354 -0.5771 0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8530 -0.8280 -1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 18 1 0 0 0 0
2 7 1 0 0 0 0
2 28 1 0 0 0 0
3 9 1 0 0 0 0
3 29 1 0 0 0 0
4 11 2 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
5 11 1 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
8 10 1 0 0 0 0
9 10 2 0 0 0 0
10 22 1 0 0 0 0
11 13 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 15 2 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 27 1 0 0 0 0
16 19 1 0 0 0 0
16 30 1 0 0 0 0
17 20 2 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
11778601
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
33
13
10
26
15
6
28
9
24
31
3
12
34
32
8
5
27
14
11
17
29
30
1
35
16
23
7
22
21
4
25
19
20
18
36
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 -0.15
11 0.47
12 0.14
13 -0.14
14 0.03
15 -0.18
16 -0.15
17 -0.15
18 0.28
19 -0.15
2 -0.53
20 -0.15
21 -0.15
22 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.53
30 0.15
31 0.15
35 0.15
36 0.15
37 0.15
4 -0.57
5 0.09
6 -0.14
7 0.08
8 0.08
9 0.08
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 donor
1 4 acceptor
6 14 16 17 19 20 21 rings
6 5 6 7 8 9 10 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
21
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
12
> <PUBCHEM_CONFORMER_ID>
00B3BA2900000002
> <PUBCHEM_MMFF94_ENERGY>
81.4762
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446
> <PUBCHEM_SHAPE_FINGERPRINT>
10378564 45 18115013131187545541
10498660 4 15430027739238892959
10670039 82 13984939567702993814
11796584 16 16486984938014203279
12236239 1 18059864943267847144
12596602 18 11386369244889841037
12730499 353 17749396996131647299
13540713 5 17828219697054293158
13675066 3 13110967539634536937
13911987 19 17969811677463650518
14341114 328 8286195059225911927
14576447 43 18341335513674451270
14739800 52 13840261558738747396
14863182 85 16630535020226547078
15188451 53 14620496949234390941
15210252 30 15936126343917864284
17349148 13 17846502517370313575
17844677 252 18409451401903950989
1813 80 18130512937623946436
18186145 218 17675922106157679945
18222031 100 18202002097251402710
200 152 18411984633058586033
20369508 70 18409727374399671560
20388580 30 18272651242405627016
20626108 58 18200867383887091458
20645477 70 18260833682798385403
21033648 29 17458617948148820133
21637258 2 17560519500236498446
221357 26 18186799158654003045
22289505 5 17822003199053303861
23557571 272 15554181263257626089
23559900 14 18337673134509649577
23596394 208 17822285769462867971
2838139 119 14780987228217931222
3004659 81 17775287175014113277
3060560 45 18260547848709184094
312423 11 18060426845729549913
3472631 163 13840563894487743230
34797466 226 16950574293882779335
351380 3 17989490701532323839
46194498 28 17531254979912782255
4990 188 17385443215356805067
5281201 14 17894349960522960173
5924683 9 12247095556154004789
7471813 234 18201723942158415720
7808743 9 14779554525394657117
960060 61 18412539929638729207
> <PUBCHEM_SHAPE_MULTIPOLES>
408.69
12.49
2.24
1.48
14.32
1.2
0.02
-5.05
4.68
-3.78
-0.28
0.6
-0.04
-0.63
> <PUBCHEM_SHAPE_SELFOVERLAP>
879.205
> <PUBCHEM_SHAPE_VOLUME>
226.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$