6506716
  -OEChem-03252320283D

 39 41  0     1  0  0  0  0  0999 V2000
    2.0662    2.4804    0.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3751   -2.8506    1.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575    1.2395    1.3295 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1749    1.3527    1.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331    0.0773    0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308    1.5754    0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122   -0.8132   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -0.7077   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933    0.5690   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166   -1.8086   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5349   -0.0991    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187    2.7885    0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.8231   -1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315    0.7904   -1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098   -1.7943   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -1.1125   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3076   -1.9743   -1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528    2.9992   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083    2.0017   -1.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9193   -2.8909    0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016    1.1554    2.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0524    2.1916    2.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558    0.4593    2.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371   -2.7759    0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910    0.5707    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067    3.5803    1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195   -2.5054   -1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8555    0.0304   -2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170   -1.9681   -1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8068   -0.8431    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1959   -1.2210   -0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501   -2.7610   -1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721    3.1877    1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7792    3.9430   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540    2.1679   -2.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064   -3.8787    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050   -2.7564    1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7025   -3.6184    1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7743   -3.0052    0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 33  1  0  0  0  0
  2 20  1  0  0  0  0
  2 38  1  0  0  0  0
  2 39  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  0  0  0  0
 12 18  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 19  1  0  0  0  0
 14 28  1  0  0  0  0
 15 20  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6506716

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
6
16
15
8
11
14
4
12
10
13
2
5
3
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.68
10 -0.29
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.99
20 0.27
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 0.42
31 0.15
32 0.15
33 0.4
34 0.15
35 0.15
38 0.36
39 0.36
4 0.14
5 -0.14
6 -0.14
7 0.03
8 -0.06
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 cation
1 2 donor
6 5 7 11 13 16 17 rings
6 6 9 12 14 18 19 rings
7 3 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
006348DC00000001

> <PUBCHEM_MMFF94_ENERGY>
64.3439

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.534

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 14540361044733975478
1100329 8 17471852498665949379
12714826 92 18410300198330237438
12730499 353 17470731010044084053
12788726 201 18113907090856434898
13140716 1 18411975892641948297
13544592 271 17986646252451058560
13583140 156 17386864802735624984
13681431 1 17609515065367300515
14787075 74 18056757629383033101
14790565 3 17329999508567120457
14955137 171 17327472821833790537
15420108 30 16754926391519294865
15664445 248 17831040265394986133
1601671 61 17688313799375513505
16945 1 18270948051755108568
17357779 13 18339349868742107079
18186145 218 17907852912431483956
19049666 15 18270109124446457966
19765921 60 17692241946373322813
20600515 1 17315623269268257979
20645476 183 18046343033263058540
20739085 24 17979080705712791299
21330990 113 18052548951631463889
21452121 99 18116692059361950065
22182313 1 18130781270659958218
22802520 49 18270667740635524320
22907989 373 18337404767820443620
23402539 116 17554594111925904070
23419403 2 18131061679915067691
23493267 7 18265327314223204874
23557571 272 18115300210553037220
23559900 14 18055909897839948454
25 1 17837484155142097124
2748010 2 18127387150731214824
3380486 145 17981589765841893991
350125 39 18339648953137452428
3759504 43 18120378644456296541
5283268 108 18263931110507345123
59554788 281 17687983623796431929
81228 2 18187374233210416819
9709674 26 17986947462887130758
9981440 41 17555690488021943050

> <PUBCHEM_SHAPE_MULTIPOLES>
400.74
5.93
3.8
1.43
2.97
0.93
0.06
2.94
0.62
-4.33
-0.83
-0.42
-0.33
2.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
869.136

> <PUBCHEM_SHAPE_VOLUME>
217.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$