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23724507
  -OEChem-10081920533D

33 33  0     1  0  0  0  0  0999 V2000
    2.9557    0.8870   -0.4473 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449    0.2839    0.8654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443   -1.2738   -1.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611   -3.5508   -0.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852   -0.2215   -0.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1546   -2.4140    1.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1965    1.1385   -0.7196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6684    3.4984    0.6894 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9052    0.3278    0.7363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975    2.1371    0.2436 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563    1.2042   -1.7361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669    0.2036   -0.1316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6211   -1.2223   -0.2440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4807   -2.2108   -0.4944 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6295   -2.0332    0.5428 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0756   -0.5742    0.6243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1575    1.1989    0.2543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6182    2.6212    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    0.5080   -1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655   -1.5066    0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825   -2.0651   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4698   -2.6914    0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293   -0.4584    1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5943    0.9429    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010    2.7265    1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2741    2.9408   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0695   -1.0294   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2078   -4.1416   -0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9008   -2.3448    2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8735    1.7884   -0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2987    4.3977    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7327    0.8097    0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    2.9880    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 29  1  0  0  0  0
  7 17  1  0  0  0  0
  7 30  1  0  0  0  0
  8 18  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23724507

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
7
3
15
10
4
8
9
13
16
5
6
12
2
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 1.51
10 -0.77
11 -0.7
12 0.28
13 0.28
14 0.28
15 0.28
16 0.56
17 0.28
18 0.28
2 -0.56
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.4
31 0.4
32 0.5
33 0.5
4 -0.68
5 -0.55
6 -0.68
7 -0.68
8 -0.68
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 acceptor
1 11 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
4 1 9 10 11 anion
6 2 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
016A01DB00000001

> <PUBCHEM_MMFF94_ENERGY>
11.0694

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.292

> <PUBCHEM_SHAPE_FINGERPRINT>
12173636 292 18341610395480873437
13544592 271 17260733569971837848
14648413 74 17690009933695386489
15490181 8 18260835890764977418
15775835 57 18260830388700731764
16945 1 18341331209811447454
17134986 127 18194410982784130948
20510252 161 17899136297736903146
20511035 2 17266921158031168831
20671657 1 17695068795105616997
21524375 3 18261956254126321640
22802520 49 17984988356114167466
23402539 116 18199170953298832454
23419403 2 16474103055689081127
23557571 272 17986388017453144408
23558518 356 18335987493111703514
23559900 14 18273214219205057400
2748010 2 18338810995879370646
305870 269 18192429675879102736
3060560 45 17550108060975684005
353137 74 18337096969052556535
53812653 8 18410283735862925627
5939293 188 17040072035800821801
7364860 26 17836083368785699064
81228 2 18121787397960925128

> <PUBCHEM_SHAPE_MULTIPOLES>
315.59
4.94
3.73
1.17
3.24
0.36
0.01
-3.94
1.24
-2.35
-0.47
0.37
0.28
-1.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
620.928

> <PUBCHEM_SHAPE_VOLUME>
188.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Structure for #<Compound:0xada9f42c>