5322065
  -OEChem-10191919343D

 30 32  0     0  0  0  0  0  0999 V2000
   -0.4970   -0.5602    0.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1860    3.1120   -0.3903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7419   -2.6780    0.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313   -2.3011   -0.7690 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8249   -0.3453    0.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050    0.7891   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2754    0.5826   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8625   -0.4356    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297    0.3360    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891    2.0047   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250    1.8173   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8996    0.8564   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132   -1.6033    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577   -0.8789   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843    1.3165    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0065   -1.5404    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6481   -0.3132    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314   -1.1118   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    1.0837    0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815   -0.1304    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810    2.7073   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4163    1.8024   -0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1158   -2.5603    0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -1.6543   -0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    2.2661    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7330   -0.2548   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6086    1.8546    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6863   -2.4504    0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0969   -2.2894   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2529    0.4418    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  2  0  0  0  0
  3 16  1  0  0  0  0
  3 28  1  0  0  0  0
  4 18  1  0  0  0  0
  4 29  1  0  0  0  0
  5 20  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 21  1  0  0  0  0
 12 17  2  0  0  0  0
 12 22  1  0  0  0  0
 13 16  2  0  0  0  0
 13 23  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5322065

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
2
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.16
10 0.47
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 0.08
19 -0.15
2 -0.57
20 0.08
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.53
30 0.45
4 -0.53
5 -0.53
6 0.09
7 0.05
8 0.08
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
68

> <PUBCHEM_CONFORMER_ID>
0051355100000001

> <PUBCHEM_MMFF94_ENERGY>
58.4126

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.629

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18267001896592209978
105312 117 17460581525544882517
10616163 171 18410856533954791159
11552529 35 17560234868311391711
12032990 46 18409450327702846737
12107183 9 17541087676566996448
12236239 1 17167861942000332328
12403259 226 18411976962184185448
13288520 33 18409167727302253743
13544653 18 18410016575974880057
14386348 63 18412262839401751342
14790565 3 17618505381301513865
14866123 147 16616745753156288482
15196674 1 18410292548929828889
15352361 1 18410574010926536167
15961568 22 17895475946857644300
17349148 13 17167859759961618056
17492 89 18410292476237813794
17804303 29 18412546517812937281
17834074 16 18413107238730787166
1813 80 17603586352356601709
19141452 34 18272373105198890375
193927 3 17968388956324585107
200 152 17632290164203829233
20261772 1 17988640852047967142
20281475 54 18338805605975118881
20374829 77 18335135405911994483
20510252 161 18341891840556609609
20645477 70 17703228395903036558
21065198 57 18341331093842055648
21065199 12 18343298163278267472
21065201 7 18335134237928725472
21267235 1 18335708281898892195
221490 88 18341896264752193126
2297311 6 18411708689957716980
23402539 116 18334007306871009607
23557571 272 18341897359399576796
23559900 14 18411694361999714280
26918003 58 18272930518248175968
2871803 45 18335415759786300178
3004659 81 17968092070487907212
335352 9 18408602583369682781
350125 39 18412826919575546040
4214541 1 18411418367316857824
5104073 3 18271521992882996272
59755656 215 18334009467804458119
67856867 119 18115030826537642892
77779 3 18412545405389832512
9709674 26 18269838631574483990

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
10.94
2.5
0.69
4.95
0.28
0
-5.02
0.63
-1.81
-0.23
0.2
-0.01
1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
855.366

> <PUBCHEM_SHAPE_VOLUME>
201.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$