23354352
  -OEChem-04262409443D

 33 35  0     0  0  0  0  0  0999 V2000
    0.1051   -2.8295    1.1641 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067   -3.4478    0.1267 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1394   -2.8870   -1.0094 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4140   -0.4009    0.0598 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0792    1.4084   -1.0884 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    1.4789    1.0845 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2198    2.9446   -0.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201    2.2851   -0.1152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479   -0.3580   -0.0084 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241   -0.0728   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016    1.2370   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453   -1.1240    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1794    0.4517    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714    1.5077   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172   -0.8632    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099    0.6119   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788    2.0664   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8841   -2.5454    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2526    0.2807   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450    0.7272    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530    0.7802    1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8110   -0.5312   -0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4119    0.4677    1.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1698   -0.8435   -0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9703   -0.3440    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6296    2.5337   -0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281   -1.6845    0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    3.2377   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299    1.4091    1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990   -0.9248   -1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0349    0.8555    1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6048   -1.4751   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0283   -0.5874    0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 20  1  0  0  0  0
  5 20  1  0  0  0  0
  6 20  1  0  0  0  0
  7 17  2  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 29  1  0  0  0  0
 22 24  2  0  0  0  0
 22 30  1  0  0  0  0
 23 25  2  0  0  0  0
 23 31  1  0  0  0  0
 24 25  1  0  0  0  0
 24 32  1  0  0  0  0
 25 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23354352

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.34
10 0.18
11 0.12
12 -0.14
13 -0.14
14 -0.15
15 -0.15
16 0.36
17 0.63
18 1.16
19 0.09
2 -0.34
20 1.16
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.15
27 0.15
28 0.37
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.34
5 -0.34
6 -0.34
7 -0.57
8 -0.55
9 -0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 7 acceptor
1 8 donor
1 9 acceptor
6 10 11 12 13 14 15 rings
6 19 21 22 23 24 25 rings
6 8 9 10 11 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
01645BF000000001

> <PUBCHEM_MMFF94_ENERGY>
59.2029

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.478

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18259984881349020831
10366900 7 18412260653606348049
10906281 52 18188229644677597393
1100329 8 18267019655390726829
11488393 25 17702124485707211870
11578080 2 17315627392547411957
11963148 33 18261387892752595571
12107183 9 17551524241154169617
12236239 1 17917713513361593313
12553582 1 18411970365562363389
12592029 89 18408887300471857954
12596602 18 17346600794268936977
12838862 33 18267845307535805221
13140716 1 18266180728298360753
13631057 29 18129093606311602983
13836976 161 18260832634752103084
13862211 1 18409443700193853568
13911987 19 18187932836409073917
14787075 74 18272368702282490056
14790565 3 18339367473301759357
14840074 17 18408606984898985845
14863182 85 18336558148146523590
15131766 46 15359969221245442972
15196674 1 18338234856113064277
15209289 33 18272931656557148401
15927050 60 17619917596053930333
17349148 13 18040157305320497660
17492 89 18193272984039071171
1813 80 17676784076171745045
19591789 44 18339358694398421764
200 152 18412541020645208045
20028762 73 18201434839124465911
20511986 3 18130776834017108049
21054139 6 18270110344460049439
21065198 48 18130509635506070379
21197605 99 18121792878994089195
21267235 1 18411144631728666381
21421861 104 18117278047715139483
21521721 280 18270124641883795601
21623969 137 18260561043159986755
21641784 216 17968392164159325532
221490 88 18120940507630140899
22224240 67 18341327881090331129
22393880 68 18267024942774874716
22956985 138 17752754733119334946
23402539 116 18411696599767346453
23559900 14 17907567034896912810
23569914 2 15622807204259450985
2871803 45 18410008810684597549
3178227 256 18337683021925285241
335352 9 18410295839802991436
33824 294 18408886213359926003
3383291 50 18262511499774487538
34797466 226 16128098952429623696
34934 24 18340767040667458837
350125 39 18339080363881188114
465052 167 17676209082612892032
474229 33 18408603681879094290
5104073 3 18265331707537087809
5486654 2 18410015471936241541
58260988 647 16700923521686425766
59755656 215 18409450249913576238
6913067 236 18113328717643480237
9709674 26 18263088725739543075

> <PUBCHEM_SHAPE_MULTIPOLES>
455.01
11.59
2.88
0.91
3.05
1.63
0.03
-1.93
0.44
-1.34
-0.02
0.48
0.09
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
1012.049

> <PUBCHEM_SHAPE_VOLUME>
242.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$