3289598
  -OEChem-04262411153D

 30 32  0     0  0  0  0  0  0999 V2000
   -2.0894    2.2113   -0.9336 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1779   -2.7640   -0.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120   -1.7771    0.2249 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7946    0.6145   -0.8438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2863   -0.4358   -1.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0805   -0.4655   -0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3307   -0.1079   -0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5884   -0.6148    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688    0.5660   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5565   -1.7901   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586   -0.6477    0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791    1.2186   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9445   -1.1355    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460    1.7276   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6228    0.5168    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1175    1.7032    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6513    1.5202    0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9165   -0.8337    1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2700    0.4941    1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5065   -1.3888   -2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936    0.3146   -2.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912   -2.6351    0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592   -1.5683    1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6905   -2.1753    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4657    2.6602   -0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6119    0.5006    1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7137    2.6104    0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9262    2.5541    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4002   -1.6327    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0273    0.7290    2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  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 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3289598

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
14
8
17
20
7
9
5
10
18
12
13
11
2
6
16
4
3
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.19
10 0.63
11 -0.15
12 0.19
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.55
30 0.15
4 -0.63
5 0.2
6 0.39
7 -0.14
8 0.12
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 donor
1 4 acceptor
6 3 4 6 8 9 10 rings
6 7 12 13 17 18 19 rings
6 8 9 11 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
4

> <PUBCHEM_CONFORMER_ID>
003231FE00000001

> <PUBCHEM_MMFF94_ENERGY>
49.405

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.478

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18200878374866709294
10498660 4 14836124295838882889
11046707 91 12612744714258081016
11132069 177 18335707143605678821
12251169 10 18259987076103715287
12363563 72 14562532890186731181
12507560 40 18336266734726038573
12633257 1 17894920636964408529
12670546 177 11095881579560406122
12892183 10 17967531268155284192
13544653 18 13262397773715811164
13583140 156 17023723685565354876
13675066 3 18272646844738742010
13693222 15 17967537886958369357
14178342 30 17604438388369500403
14223421 5 18263647277392953269
14341114 176 18260271823919306800
14341114 328 18130799983500151393
14576447 43 8070018961376406616
15209294 21 18273214222297043344
15295992 7 17916582193132099362
15309172 13 18408599283780011222
1798214 20 8142087546098423528
18186145 218 18202284684682632982
193927 3 13118285841024900672
19784866 240 13767935628551072321
200 152 18338501045870920247
20157964 124 18197211452671266533
20261772 1 18409450331749926682
20739085 24 18260552208459887236
20871999 31 9799696986993436065
21065199 12 18334016055904008001
21250096 35 11314024690537041024
21524375 3 18201712989791045550
21731228 192 18412827992684237423
21756936 100 18129380569955506132
22646028 28 12973606633680589849
22854114 59 18409730668496987395
23402655 69 11023837192694632138
23557571 272 14548151321008235847
24859131 72 18113900468185084483
27216 239 18413388731203917321
2748010 2 17904456538699581254
3004659 81 10663833957351681904
38570 142 17607268707805285564
4028521 119 13973690503220275689
463206 1 12974181747498943561
49207404 50 18409740555422181619
4921388 177 13758064234315413157
5104073 3 18408885118121907418
5161694 15 10591763151898977401
633830 44 18060423495243316516
7226269 152 17704066309778825040
9882013 296 17822293525888844408

> <PUBCHEM_SHAPE_MULTIPOLES>
367.91
8.89
2.17
1.18
1.47
0.35
-0.01
-3.25
-4.27
0.06
0.18
-0.66
-0.04
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
813.031

> <PUBCHEM_SHAPE_VOLUME>
196.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$