21786582
  -OEChem-05042417573D

 34 35  0     1  0  0  0  0  0999 V2000
    0.2821    2.1182   -0.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3584   -0.4193    0.1408 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.2381   -2.1003   -0.0846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676   -0.7156   -0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476   -1.0005   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9617   -0.6736    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657   -0.0490   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5415   -0.7652    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146   -2.2525   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5756    1.0057   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    1.3571   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2390   -0.8847    1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545   -0.1429    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061    1.9932    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0118    1.2767   -0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7641    1.2527    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332    0.2203   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479   -1.4909   -1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817    0.0561    1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8684   -1.6551    0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4967   -3.2385   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3280    1.6178    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9356    1.3468   -0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8975   -2.8580    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0306   -1.9343    1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2916   -0.8685    0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1197   -0.2995    2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6567   -0.7184    0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3340    0.6052   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7125    1.1910    0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0971    2.3019   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531    3.0774    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904    1.7670    0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5146    3.0565   -0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 34  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21786582

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.53
10 0.27
11 0.08
12 0.27
13 -0.15
14 -0.15
16 -0.15
2 -0.81
21 0.15
24 0.27
28 0.15
3 0.03
32 0.15
33 0.15
34 0.45
4 0.18
5 -0.18
6 0.27
8 -0.15
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 cation
1 3 cation
1 3 donor
5 3 5 7 8 9 rings
6 7 8 11 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
9

> <PUBCHEM_CONFORMER_ID>
014C6FD600000002

> <PUBCHEM_MMFF94_ENERGY>
24.4255

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.538

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18343308045739448666
10608611 8 18408323276755324781
10980938 120 18412546534871337846
11471102 20 18412822460850353550
12251169 10 18261957461117867211
12507560 40 18335144189568468611
12654215 9 18411982438272353308
13140716 1 18194672890591116738
13922767 16 18412542106712426928
14178342 30 17763444516018576344
14790565 3 18264495164505530780
15196674 1 18410572902930689701
15219456 202 18407761430582144239
15375358 24 18334855000640466913
15442244 35 18053385400901850441
15653759 3 17967255303964518401
15775835 57 17988647457580677721
16945 1 18339063974460124990
18186145 218 18059586813901978422
20157964 124 18340480064037972549
20645477 70 18271804567218704263
20681677 76 18408605872945560875
21065199 12 18333456447778170827
21524375 3 18057325200088138855
22182313 1 18125709107583420934
22854114 111 18341335573492633635
231179 274 18341897398048546406
23402655 69 18201716241387009709
23559900 14 18188773838134316618
2748010 2 18052803768537075886
293599 30 18268153231211456844
3060560 45 17988928825516074718
351380 180 18408599237236841429
3545911 37 18410014325807688257
5104073 3 18408325462978166323
7832392 63 18271801380231469230

> <PUBCHEM_SHAPE_MULTIPOLES>
313.44
8.45
2.25
0.83
8.78
0.04
-0.09
2.65
-1.39
-1.06
0.18
0.48
-0.1
0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
659.872

> <PUBCHEM_SHAPE_VOLUME>
179.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$