8363
  -OEChem-05062420493D

 29 30  0     0  0  0  0  0  0999 V2000
    0.2669    0.4378   -0.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5315    1.8037    0.5781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1443    2.1746   -0.6701 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204    0.4978   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3885    1.3094   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659    0.0536   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1473    0.4232    1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329   -0.1779   -1.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3083    0.4874    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9730    0.9949   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569   -1.2978   -0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2954   -0.3329    1.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3809   -0.9342   -0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3417   -0.4303    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122   -1.0118    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903   -2.2157   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1326   -1.7819    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272    2.1508    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905    1.7083   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6742    0.9459    2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268   -0.1265   -2.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9033   -1.6633   -0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7088   -0.3938    2.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -1.4632   -1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3147   -0.1067    0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288   -3.2678   -0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8059   -1.6009    0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9373   -2.4965    0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4474    1.9128    0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 29  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  8 13  2  0  0  0  0
  8 21  1  0  0  0  0
  9 14  2  0  0  0  0
 11 16  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8363

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
49
38
48
8
52
26
50
6
40
30
51
32
12
47
22
3
21
28
1
20
44
9
35
5
23
41
13
36
46
7
33
39
31
11
27
37
53
34
4
45
10
29
14
42
15
43
19
18
17
16
24
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.43
10 0.63
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.57
4 -0.14
5 0.42
6 0.09
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 donor
1 3 acceptor
6 4 7 8 12 13 15 rings
6 6 9 11 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
4

> <PUBCHEM_CONFORMER_ID>
000020AB00000002

> <PUBCHEM_MMFF94_ENERGY>
47.3253

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 10807944743228380371
11046707 91 18333730225788280429
11128504 68 17385453132969132734
11543360 7 14201398325913374171
11578080 2 17605252133858608668
12346177 29 18341321245613635797
12553582 1 18114177549120140010
12633257 1 18059586797038627257
12670546 177 13479140115637516658
13167823 11 18333452058010266746
13583140 156 15410601618906579903
13675066 3 17775566433576689460
13862211 1 18339923831440223791
1420 369 18335137634847293683
14252887 29 17418098694065215246
14386348 63 18060423491307155590
14420673 8 18197224646204515006
15239191 94 18186517722083843946
15537594 2 17967820396964384370
15885798 251 18408886265062953325
16752209 62 17823118095290707433
17804303 29 18341899614531421253
1813 80 17676493851565612484
18186145 218 12468351341029293588
18915474 69 17894917364447319822
19141452 34 18272370901680233599
193927 3 18262528094736217155
19422 9 18261680362543896309
200 152 16370441142334739348
20281475 54 18408041831579836164
20291156 8 18187363255047038052
21065199 12 17988639718339786864
2255824 54 17822578334219340308
22646028 1 17967811648094721050
22646028 28 18259982699616462690
22959321 94 18334853918203245682
23366157 5 17899418867883366877
23402539 116 17168141213621864524
23402655 69 11602814701175458286
23559900 14 18272937145588838100
23596394 208 13118273742661164712
26918003 58 17775000159677205978
2838139 119 14835294126184749233
312423 11 18114474447272001076
351380 3 17967253100303664258
42 15 18273217503799808954
4214541 1 18413109446085741849
5104073 3 18412830213108392729
559249 180 18188202109620916843
573450 72 18408039606739089633
5924683 9 17346307267587970847
602551 16 18411698786111356946

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
10.8
1.9
1.05
4.05
0.01
-0.13
4.16
-1.98
-1.89
0.19
1.13
0.03
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
714.453

> <PUBCHEM_SHAPE_VOLUME>
182.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$