17570
  -OEChem-10091914263D

 25 26  0     0  0  0  0  0  0999 V2000
   -0.0003    2.1140    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5850   -1.6492    0.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5846   -1.6491   -0.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3775    0.9838    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    0.9808   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041    0.0747    1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5036    0.0746   -1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3290    1.0082   -0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3285    1.0082    0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819   -0.8103    1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5814   -0.8103   -1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069    0.1233   -0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064    0.1233    0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5333   -0.7859    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5328   -0.7859   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7788    0.0413    1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7778    0.0420   -1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466    1.7093   -1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456    1.7095    1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6759   -1.5154    1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693   -1.5129   -1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1414    0.1521   -1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1443    0.1469    1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1428   -1.4935   -0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136   -2.2047   -0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17570

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.2
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.08
15 0.08
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.45
25 0.45
3 -0.53
4 0.1
5 0.1
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 donor
1 3 donor
6 4 6 8 10 12 14 rings
6 5 7 9 11 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000044A200000001

> <PUBCHEM_MMFF94_ENERGY>
37.6873

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 17313106345286443780
10498660 4 9367351422697692939
10618630 7 18411985753834274348
10751810 167 16443064993318927369
11127187 94 17894631448474275557
11132069 177 12895075136959082465
11471102 22 17775281634611906756
11543360 7 16081095899899312990
12251169 10 16128656344747780180
12363563 72 18410017636562776772
13296908 3 18410571790428729965
13693222 15 17561079202725125664
14115302 16 17313105280313674889
14252887 29 18340767138871490840
14341114 328 15051729836789027795
16752209 62 17458614623606437817
17834072 14 18410565193353669060
1798214 55 10015588306651615659
18186145 218 17313098666159335597
19050596 39 15697996353272930795
19107657 162 18411696573791508852
19862831 5 15647055979521054508
200 152 17489295374440237837
20281475 54 18410582781250079396
20645476 183 15502376746517762691
20645477 70 18262794215505109037
20671657 53 18334298673163073860
20871999 31 17530971267231729516
22646028 28 18410578383198098659
231179 274 8142085364450040406
23402655 69 13334733518399544710
23403322 49 18334857173524926354
23557571 272 17676477393262211093
23559900 14 18260820467774716192
25 1 11746936464899206268
26918003 58 17846495920221152779
27216 239 10591745589672189519
3082319 5 15719112461173028256
31174 14 17988917920535996632
3286 77 17988925578388474952
4028521 119 11602538727883178919
57812782 119 18410567388081742944
74978 22 15647342969235857668
76465 3 18410568487593695523
81228 2 18267027145846067257
90316 7 15051739676970313363
9709674 26 18115306807765261329

> <PUBCHEM_SHAPE_MULTIPOLES>
300.8
8.19
1.68
1.2
0
0.27
0
-4.9
0
0
0
0
-0.01
0.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
632.989

> <PUBCHEM_SHAPE_VOLUME>
170.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$