11665476
  -OEChem-10201909373D

 26 25  0     1  0  0  0  0  0999 V2000
    0.8567   -2.2596   -0.5659 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -1.3085    1.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.8947   -0.0447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7967   -0.3123   -0.1857 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3419    0.9509   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389    0.1221   -0.5146 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5946    0.2611   -0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882    1.4266    1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495    0.1711   -0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247   -1.1887    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432    0.9838    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8018    0.2587   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1990    1.8548   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9001   -0.1067   -1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    1.7940   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4394   -0.0404   -1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8421   -0.6341   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4572    0.9351   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8217    0.5953    1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452    2.1097    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343    1.9744    1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4710   -0.0361   -1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3728   -0.7915    0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337    1.1991    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846    1.9487   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527   -3.1049   -0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 26  1  0  0  0  0
  2 10  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11665476

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
10 0.66
11 0.2
12 0.36
15 0.36
2 -0.57
26 0.5
3 -0.9
4 -0.56
6 0.33
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 acceptor
3 1 2 10 anion
3 5 7 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00B2004400000001

> <PUBCHEM_MMFF94_ENERGY>
11.6748

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17313108557305397100
11062470 55 14418134036769655837
12932764 1 16414903159490288749
13380535 76 18334017206886989739
170605 34 18335423469247035949
20279233 1 16805612456199523249
20645477 70 18262794056902893423
21730867 7 18260548900796693773
23402655 69 18409165477050906669
23557571 272 17604148130295680317
3060560 45 18343019990872763086
366044 4 18410015463926510150
4990 188 18060148625741723324
581208 293 18113898264782530541
7364860 26 18271806753051089486
81539 233 17894351081335519758

> <PUBCHEM_SHAPE_MULTIPOLES>
225.25
6.88
1.59
0.99
7.98
0.74
0.23
-1.38
-0.87
-0.88
0.21
-0.75
0.07
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
423.423

> <PUBCHEM_SHAPE_VOLUME>
138.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$