10082683
  -OEChem-06192615443D

 37 38  0     1  0  0  0  0  0999 V2000
    0.8467    2.2374    0.2917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0653    0.1368    0.3618 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.2999   -2.1828    0.1454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7748   -0.3054   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7518   -0.3965    1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0567    0.1050   -0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -0.8567    0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697   -0.0433    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -0.8998   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047   -2.1669    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977    1.4939    0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4342    0.4938   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0821   -1.2867   -1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487    1.3438    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694   -0.4368   -0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0811    1.8213   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1237    0.9429   -0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876    0.3418   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8110   -1.3187   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302    0.5384    1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406   -1.1041    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7863    0.8181   -1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4983   -3.0899    0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9550    1.8170    1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744    2.2330    0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262    1.5546    1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2084    0.2640   -0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6891   -0.0562    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5213    1.5665    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2205   -1.4737   -1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9626   -1.3985   -1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1406   -2.0771   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587   -3.0155    0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817   -1.1198   -0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314    2.8895   -0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0725    1.3354   -1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093    1.7977    0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 37  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10082683

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
34
13
32
18
23
10
27
28
33
30
6
19
17
1
15
26
4
25
12
16
2
8
21
11
5
24
7
29
9
14
31
22
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.53
10 -0.3
11 0.27
14 0.08
15 -0.15
16 -0.15
17 -0.15
2 -0.81
23 0.15
3 0.03
33 0.27
34 0.15
35 0.15
36 0.15
37 0.45
4 0.27
5 0.18
6 0.27
7 -0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 cation
1 3 cation
1 3 donor
3 6 12 13 hydrophobe
5 3 7 8 9 10 rings
6 8 9 14 15 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>
9

> <PUBCHEM_CONFORMER_ID>
0099D97B00000003

> <PUBCHEM_MMFF94_ENERGY>
33.2467

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.612

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 18199751345642866870
10980938 120 18408885109753505106
11471102 20 18335141981786349988
11543360 7 17918276479972670406
11796584 16 15338573621704450204
12236239 1 18059858342029609793
12654215 9 18260833709074246856
12730499 353 18113908156308731891
13009979 54 17771628944904212466
13583140 156 16443631306284768792
14250199 8 18409168822566692273
14251717 144 18409446977269757150
14576447 43 18272364295603755479
15210252 30 17894352176521318444
16752209 62 17060334081607596755
16945 1 18265354883987406546
17834072 33 18412261748944243063
18186145 218 18041005024479768930
18915474 69 17989200477923353151
19862831 5 18131355223676085011
200 152 18344144808795986729
20645476 183 18201995560543722543
20645477 70 18337110073013984055
21120745 212 15729207898083445034
221357 26 18336261250332721013
22289505 5 18261946341563608821
2255824 54 18335416807763998211
231179 274 17168139057305688652
23402539 116 18343582928326345478
23402655 69 18411699863915935669
23557571 272 16415201131156802505
23558518 356 17465943070379343890
23598291 2 18128824032119044067
25 1 18261115183792559706
2748010 2 18050028854639086338
2871803 45 18408604738388607044
3060560 45 18411418410477625118
3082319 5 18272931618128984251
341906 21 14562801128390916103
4028521 119 18040711463913460837
4047638 21 17821731637087724842
4072396 5 18260818299053232178
42 15 10087642615540624535
474 4 18187087290545120557
543358 83 18338518517380953561
8272917 22 18339928104325905071

> <PUBCHEM_SHAPE_MULTIPOLES>
334.02
9.49
2.08
0.99
8.88
0.06
-0.06
-1.54
-3.16
-1.33
0.18
0.54
0.1
-0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
702.473

> <PUBCHEM_SHAPE_VOLUME>
191.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
