70699977
  -OEChem-04252404243D

 30 31  0     1  0  0  0  0  0999 V2000
    2.3177   -2.2890    0.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113   -0.6245    1.6564 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.0861   -0.5707 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7134   -0.2615   -0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2367    0.6049   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392    1.3018   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0900   -0.4641   -1.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5641   -0.9949    0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113    1.7243    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    2.1302    0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620    0.2038   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532   -0.0421    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4116    0.0724   -1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5943   -0.4195    1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7526   -0.3049   -1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3440   -0.5510    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095   -1.3117   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5663    0.0024   -1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5736    1.6361   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373   -1.4572   -2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1532   -0.4834   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681    0.2527   -2.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4522    2.3743    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    3.1199    0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6838    0.0500    2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696    0.2644   -2.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400   -2.8968    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0546   -0.6121    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3368   -0.4063   -2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3881   -0.8449    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 27  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70699977

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
7
2
6
8
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.65
10 -0.15
11 0.03
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
19 0.15
2 -0.57
23 0.15
24 0.15
25 0.15
26 0.15
27 0.5
28 0.15
29 0.15
3 0.2
30 0.15
4 0.14
5 -0.17
6 -0.29
8 0.66
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 1 2 8 anion
6 11 12 13 14 15 16 rings
6 3 4 5 6 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0436CBC900000001

> <PUBCHEM_MMFF94_ENERGY>
45.2507

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.428

> <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 16153719751121033751
12202030 40 17749390399098751747
12553582 1 18341620286779895847
12616999 72 17458355164384270494
12707595 3 18411143527916614726
12932764 1 18334576875616921591
13296908 3 18201157663494076373
13675066 3 17132122338241091735
13705890 14 17240484706162609084
14144814 61 17703795850986890053
14252887 29 18060142033336104190
15375462 189 18413113848453490046
16945 1 18411699889501071164
18186145 218 18410578405137054981
19049666 15 18113889434424981925
19422 9 17346610698284062805
20279233 1 17967810600122765881
20281407 28 17968103048883212609
20281475 54 18260836990281619963
20361792 2 18343021068915049661
20559304 39 17275109465419361881
20645476 183 12107790718063373257
20645477 70 18343016718381970599
21501925 9 18272922826019861889
21524375 3 17551501571948269000
21730867 7 18114183081101385720
22169311 21 17894908576981032067
2255824 54 18341055228066214532
22802520 49 17967803917153997909
23559900 14 16950272997162252094
4175511 335 18113341894845776478
474 4 17557696164355552928
5161694 15 17531798065953675983
5262128 65 16081666486178207478
5374978 207 15769775762864646291
7364860 26 17489308645973864208
74978 22 18271811271556943607
77492 1 17489873777833663573
81228 2 17980763735956322088
81539 233 18191023615419488068

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
7.11
1.61
1.43
5.13
0.39
-0.09
-2.02
-0.28
-1.57
-0.16
-0.13
-0.37
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
682.126

> <PUBCHEM_SHAPE_VOLUME>
173.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$