5369459
  -OEChem-10261502223D

 35 36  0     0  0  0  0  0  0999 V2000
    1.0839   -1.2681    0.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617   -2.7908   -0.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4285   -1.4381    1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826   -0.0983    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2457   -2.0933    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7004   -0.0385   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1839    1.0482    0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0276    1.1996   -1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113    2.2862    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4332    2.3620   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5171   -0.1190   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0450   -1.7466   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731   -0.9982   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273   -0.7663    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3215    1.2239    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8105   -0.6193   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4194    2.0666    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9085    0.2235   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7129    1.5665    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1945   -1.3004    2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994   -2.1039    0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -3.0695    0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655   -2.2363   -0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1671   -0.9384   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649    1.0010    1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7449    1.2586   -1.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483    3.1912    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6879    3.3259   -1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709   -1.9134   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719    0.1130    0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3334    1.6620    0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9831   -1.6634   -0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2677    3.1135    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9158   -0.1657   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5678    2.2230    0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  2  0  0  0  0
  7 25  1  0  0  0  0
  8 10  2  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5369459

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
58
3
26
36
10
49
45
30
4
24
20
35
51
37
52
31
39
15
5
55
23
50
2
16
53
47
22
18
33
29
12
8
13
9
14
25
19
59
28
60
40
38
48
6
57
17
32
27
21
42
7
44
56
11
41
43
54
34
46

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.43
10 -0.15
11 0.03
12 0.71
13 -0.18
14 -0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.14
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.14
5 0.28
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 11 15 16 17 18 19 rings
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0051EE7300000001

> <PUBCHEM_MMFF94_ENERGY>
48.1009

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10378564 45 17988932137214914734
10670039 82 18271251525675946912
12596602 18 13912331169952581916
12633257 1 15502654983331906444
13785724 45 17833827167069424986
13878862 14 17970883631874328397
14251764 75 18265063603015550036
14347332 77 8574421020799966449
14429114 114 18412821408631956273
14528608 73 18413105074098886125
1454969 45 18272083947011276599
14774955 27 18335135405853868375
14840074 17 18040439910185006701
14848178 5 9511466597556077624
15142526 21 17968376865759259250
15210252 30 18261677086159868604
15342168 16 18408602565277437359
15961568 22 18259707778654747677
1768 23 17773056176049303545
17810953 82 18409449159139822652
17834072 32 18411701001829158863
17844677 252 18340774724116167995
17868525 174 17608914405590393234
17959699 21 18412262818106191747
20567600 9 18410865326095529676
20626108 58 10591770853018419382
212847 35 18409445886806954554
21315764 119 16415209939886871709
22061861 79 12607403269791040337
22224240 67 9078818673070934630
23272321 79 18409167714813146607
23559900 14 17986385586375489327
245318 6 17823715241621357324
2637199 183 18410295817848275634
270888 7 18189336947729554404
3472631 163 18413110588567888878
34797466 226 18060145336350623543
38570 142 18041574619565119030
474 4 18334012782986136027
5104073 3 17967811669258718354
54446538 1 18410289203049935609
633830 44 18408880715770677823
7808743 9 18265894842574723328
8988823 20 12685095920718825902
960060 61 12535343536669430026

> <PUBCHEM_SHAPE_MULTIPOLES>
379.27
14.82
2.76
0.91
9.41
0
-0.01
-8.66
-1.29
-1.55
-0.07
-0.87
-0.04
-1.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
800.094

> <PUBCHEM_SHAPE_VOLUME>
211.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
