13288797
  -OEChem-04152423293D

 31 33  0     0  0  0  0  0  0999 V2000
    0.2061    0.9724   -2.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4152   -1.3091    0.0787 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.7412   -2.5576   -0.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186    0.4538   -1.6492 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444   -0.2103    0.8080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438    2.7565    0.8992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1924   -1.4771   -0.1472 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0448    0.4732    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968    0.2686   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197   -0.0455   -0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182   -0.3834    0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226    1.6833    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579    0.6108   -1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278   -0.5742   -0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916   -0.4112    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8863    1.8465    0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922   -0.2107   -0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3162   -0.8965    1.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7709    0.7991    0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2768   -0.7227    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6896   -1.0660    1.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299   -1.5082   -0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544    0.6802   -2.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730    2.7845    1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9562    0.0521   -1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730   -1.1660    2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8265    0.9621    0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3451   -0.8552    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3013   -1.4648    2.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    3.6265    1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495    2.6630    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  2  0  0  0  0
 12 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 16 24  1  0  0  0  0
 17 20  1  0  0  0  0
 17 25  1  0  0  0  0
 18 21  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  2  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
13288797

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.12
11 0.18
12 0.1
13 0.63
14 -0.15
15 0.13
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.52
20 -0.15
21 -0.15
22 0.15
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.52
30 0.4
31 0.4
4 -0.55
5 -0.63
6 -0.9
7 0.91
8 0.09
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 cation
1 6 donor
6 10 11 17 18 20 21 rings
6 4 5 9 10 11 13 rings
6 8 12 14 15 16 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00CAC55D00000001

> <PUBCHEM_MMFF94_ENERGY>
79.6781

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.933

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18260272932231846177
11046707 91 18409445890827615211
11370993 144 15912781496178625267
11578080 2 18042942407050245053
12236239 1 18186526492343752345
12403259 415 16415482627734917208
12596602 18 18409727357620683912
13134695 92 16733273408190275196
13544653 18 16515686598499605630
13583140 156 17631152118509249362
13675066 3 17275382088863789462
13760787 5 16805333167171223094
13911987 19 15719692991045186314
14178342 30 17917166996016324305
14289901 80 18271252621060841032
15099037 37 17917712396533024241
17349148 13 18113905952579013186
17862501 102 18335140882074255706
1813 80 17749680584258881790
18186145 218 13623531242477381317
18222031 100 17988919020115760653
19784866 240 17894631457080346195
200 152 17530965769583854777
204376 136 14836397038951960004
20511986 3 18113887252254411465
20645477 70 16153428333616981338
21033648 29 16056304030233317066
21065201 7 18058458612256441254
21069387 34 17531252768015147691
21452121 71 18336829800754411793
21728266 224 18411412899881427883
22079108 93 13470397907501928975
22646028 1 18186801365992704410
22854114 59 15697998530847580792
2297311 6 18059866042985229184
23366157 5 18120939674945023537
23402539 116 18412261714051709197
23419403 2 18122031408144206325
23557571 272 17775017751562901049
23559900 14 17843980151875666004
23569943 247 12462472188770402220
2871803 45 16081084845244427762
3286 77 18408314489415982056
351380 3 18260829319306934411
4340502 62 14117524281076499663
474 4 17751371796763043932
5104073 3 18273498995909053457
573450 72 18409168774957918929
59682541 52 15936948813655946003
602551 16 18202283619388786254
633830 44 12391515304054237592
67856867 119 18336548338763316908
7471813 234 17967816063221349484
7495541 125 17846497054456503184
77492 1 18114475486717273077

> <PUBCHEM_SHAPE_MULTIPOLES>
394.64
10.4
1.87
1.5
1.72
0.15
-0.49
-5.45
1.71
-2.59
0.26
1.19
0.31
-1.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
875.936

> <PUBCHEM_SHAPE_VOLUME>
209

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$