71509781
  -OEChem-04242401563D

 28 29  0     0  0  0  0  0  0999 V2000
    3.6006   -2.0847    1.5676 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2258   -2.4008   -0.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689    1.6620    0.4730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6576    1.2780    0.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4254   -0.5515   -0.1260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3622    1.4515    0.4979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245   -0.4275   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9182   -0.2074   -0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8300   -0.9881   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2511   -1.2373   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734    0.9811    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116   -0.8652   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4220   -0.2912   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763   -0.6830    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826    0.9274   -1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5595    0.7624    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0988   -0.0237    0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050    1.5868   -0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632    1.1113   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625   -2.0167   -0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636   -1.8984   -0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5520    0.7149    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2899   -1.0682   -0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425    2.4118    0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4527    1.3134   -1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8567   -0.3809    1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6115    2.4698   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3151    1.6246    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 16  2  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71509781

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.62
11 0.62
12 -0.18
13 -0.15
14 0.18
15 -0.15
16 0.69
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.37
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.57
4 -0.57
5 -0.49
6 -0.49
7 0.03
8 0.03
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0443271500000001

> <PUBCHEM_MMFF94_ENERGY>
61.0495

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.562

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411417353899560103
10354089 29 18186524298169397452
10498660 4 18060426815369327320
10912923 1 18334851749060437250
12107183 9 17758952624055336568
12236239 1 18335138700278432982
12390115 104 17416705557077837657
12403814 3 18186520982370483117
12596602 18 18040156231736553105
12616971 3 18113334219570185950
13167823 11 18334855004751201234
13533116 47 17677051235421071514
13631057 29 17899417772635051274
13675066 3 16877662340106581575
13760787 19 18410575097812023726
13897977 58 18342460352486929973
14252887 29 16370720414420527570
14341114 328 18409166619269315242
15142526 21 17972317593312812264
15196674 1 18342459296014977228
19050596 39 18334575754641123446
20511986 3 18336250314913176132
20645477 56 18202004313581088967
20645477 70 16733255799272987866
20715895 44 17832136130891270733
21033648 29 15841547457645390562
21065198 48 18408318899973075814
23175994 123 15068622699347303463
23402539 116 18342733048360661846
23557571 272 17631744857880971934
23559900 14 18059583425589786694
2838139 119 17533765024080110429
300161 21 18410851062108031068
34797466 226 17059784432519343668
34934 24 18342737395321297743
3545911 37 18271812293827601996
3680242 22 18339931402538911937
4340502 62 17385736755529582115
465052 167 10737297830608161945
474 4 17895198861162611116
5104073 3 18408039636819912962
5281201 14 13614246966751149714
542803 24 18407760348055193966
573450 72 18412255142767921251
67856867 119 18336824307744759348
8272917 22 18260548897056036530

> <PUBCHEM_SHAPE_MULTIPOLES>
365.31
12.89
1.95
1.01
1.9
0.46
0.07
-2.98
1.78
-0.16
0.14
-0.55
0.2
-2.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
775.864

> <PUBCHEM_SHAPE_VOLUME>
202.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$