736104
  -OEChem-06191317203D

 29 29  0     1  0  0  0  0  0999 V2000
    0.2470    0.3325    0.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755   -2.0805   -0.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766    1.8693    1.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4121   -0.9525    0.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631    0.0641   -0.1704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776    0.3371   -0.0599 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6319    0.3539    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656    1.0534    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8417    1.2261   -1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846    0.8530    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1962   -0.9425   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1631   -0.6311    1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623    0.6964   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402   -1.2815    0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4393    0.0457   -1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781   -0.9432   -0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435    0.8498    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    1.1052    1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    2.0798    0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671   -0.7466   -0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9070    1.4636   -1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2842    2.1686   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6940    0.7329   -2.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732   -0.9041    2.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8501    1.4636   -1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7595   -2.0520    1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9360    0.3085   -2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8943   -1.4500   -0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0419   -2.8806   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
736104

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
26
4
25
27
17
5
18
11
39
30
3
34
43
12
45
36
33
29
19
2
14
8
13
41
9
40
38
35
24
16
44
23
7
31
22
15
21
6
32
42
28
37
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
10 0.78
11 0.66
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.65
20 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.5
3 -0.57
4 -0.57
5 -0.73
6 0.36
7 -0.14
8 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
3 2 4 11 anion
6 7 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000B3B6800000001

> <PUBCHEM_MMFF94_ENERGY>
29.1661

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.507

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 12252193990659021105
10498660 4 12973609936663291396
10670039 82 11098126701006569850
11128504 68 17022623091210227022
11543360 7 17603587451752190868
12596602 18 13183016332736206887
13167823 11 18113616780936472855
13675066 3 15913332394379863657
14123255 352 10665230362582513758
14123255 52 7997969072388572768
1420 369 18131353007341286390
14251718 22 18334579057718848628
14252887 29 16343705409415104310
14576447 43 18261114046143210362
15188451 53 15554151675887073351
15880784 105 15482662502921196207
17834072 33 18187087265112732180
17844677 252 18411421717323121297
18915474 69 18260831535472745910
193927 3 17988934370154790116
1986462 14 18335417954920737981
200 152 18040436572942286240
20281475 54 18410857616370718640
20432913 95 16056880225696930700
20645477 56 11746944182791705640
20645477 70 18411986862526362286
20671657 53 18413109471903434344
20871999 31 17821451265648655473
212847 35 10809337854456640582
22646028 1 18408604742920561312
23402539 116 17167858634617032292
23402655 69 17676206823665867948
23503953 91 13902183794372213124
23559900 14 18341321262609356344
3004659 81 18187362104396833250
3060560 45 16515688840836635002
312423 11 18060149742808279848
314173 85 17275103916284724865
351380 3 18412263951877720579
4028521 119 13479130194168117111
42 15 14333410038735894244
465052 167 18201727292074365207
4921388 177 16298678264821330627
960060 61 17603308141908372654

> <PUBCHEM_SHAPE_MULTIPOLES>
300.81
12.24
1.56
1.09
3.28
0.28
-0.09
4.72
-2.79
1.07
0.09
-0.71
-0.24
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
614.041

> <PUBCHEM_SHAPE_VOLUME>
173.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$