71296121
  -OEChem-04232405223D

 35 37  0     1  0  0  0  0  0999 V2000
   -2.3791   -0.4552    0.9099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6732    0.7416   -1.8364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8807    0.5035    1.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8413    1.1900   -1.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986    0.0026    0.1626 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460    1.9685    0.1263 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7285   -1.5244    0.1302 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1516   -1.1903    0.3713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484   -0.9824    0.1897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7492   -1.3673   -1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0152   -0.5538   -1.3622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5412   -0.5241    0.0648 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4735    0.6246    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370   -0.2726    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670    0.9484    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2242    1.3662    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3297    1.1914    0.0847 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1092    0.1716    0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0731   -1.8380    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8758   -1.8499    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051   -2.4339   -1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065   -1.1931   -1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7319   -0.9959   -2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0274   -1.4783    0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3610    0.6095   -0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9671    1.5896    0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819    1.8674    0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261    2.1865    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2906    0.6368   -2.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0876   -2.3076    0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    0.5077    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350    0.1376    1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4774    1.2482    1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -2.8842   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3796    1.8902   -1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3 13  1  0  0  0  0
  3 33  1  0  0  0  0
  4 17  1  0  0  0  0
  4 35  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 30  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71296121

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
26
21
3
2
14
24
20
6
12
17
13
15
4
16
25
7
5
10
18
11
8
9
22
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
11 0.28
12 0.28
13 0.28
14 -0.07
15 0.05
16 0.04
17 0.46
18 0.25
19 0.44
2 -0.68
27 0.15
29 0.4
3 -0.68
30 0.4
33 0.4
34 0.06
35 0.4
4 -0.68
5 0.05
6 -0.57
7 -0.53
8 -0.7
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
043FE47900000001

> <PUBCHEM_MMFF94_ENERGY>
39.3515

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.017

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17989199369827162863
11089746 13 17274813645167382929
11471102 20 18408598180120875182
11578080 2 17487019389402433065
12236239 1 17846497036606883042
12500047 106 14979952584088397349
12553582 1 18413669119327321364
12670546 56 17774995804348467057
13296908 3 17968087621002145126
13675066 3 18335137596382219353
13760787 5 18408038533097544428
14004511 7 17989204854542266449
14178342 30 18055053609318465418
15219456 202 18113328708910873918
15653759 3 17095238120785314947
16945 1 18340200903473692520
17844478 74 17676485047389141877
18186145 218 17676481744337803514
18785283 64 17678751252012013212
200 152 18130494293049471518
20281475 54 18411414046495167158
20645477 70 18408602548329884230
21267235 1 18411426077004732778
23184049 59 18343022172790203283
23402539 116 17060333028739333024
23557571 272 16081089290076591460
23559900 14 18115573847963915434
25 1 18334856160002172338
2838139 119 18128248996808880897
34934 24 18201718491928806128
5104073 3 18341046410361265002
5281201 14 17603583011082905534
633830 44 18129105683279305620
74978 22 18059005228296300471
77492 1 17846776338367032583
84936 182 17628067116162185920

> <PUBCHEM_SHAPE_MULTIPOLES>
347.61
8.96
1.7
1.22
1.95
0.09
-0.24
-0.48
1.61
-1.05
-0.09
1.07
-0.1
-0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
741.476

> <PUBCHEM_SHAPE_VOLUME>
190.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$