126813873
  -OEChem-06192423273D

 29 30  0     0  0  0  0  0  0999 V2000
   -1.0941    1.9947    0.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1189   -1.1592   -1.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485    0.4237   -0.5632 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022    0.8208    0.1267 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    1.5381   -0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    1.5978   -0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0212    0.7517   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2361   -0.0131   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1610    2.4944    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722   -1.3008   -0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3796    0.5318    0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4519   -2.0436   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5593   -0.2109    0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5955   -1.4986    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124   -0.5045   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989   -1.0755    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8050   -2.3465    0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480    1.2330   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133    2.6311   -0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384    3.4933    0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934   -1.7463   -1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923    1.5310    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    1.2775    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4803   -3.0462   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4501    0.2129    1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5140   -2.0769    0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133   -0.4496    1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4518   -2.7559    1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5139   -3.0056    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
126813873

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
20
7
28
11
21
32
18
30
16
24
22
3
8
6
26
12
27
17
13
4
31
14
19
25
23
29
15
10
9
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.28
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.62
16 -0.14
17 -0.3
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
4 -0.73
5 0.05
6 0.48
7 0.43
8 0.05
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 17 hydrophobe
1 2 acceptor
1 4 donor
5 1 3 5 7 9 rings
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
078F06B100000001

> <PUBCHEM_MMFF94_ENERGY>
26.0576

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18342457075680305119
10670039 82 9799416663279613954
11159736 12 18341325695178928063
11769659 78 18408885152619106812
12107183 9 18267310820125225513
12410352 35 18410572889950978722
12553582 1 18343866636390729310
13533116 47 18265614471600059547
13828863 39 16340574150696875376
14178342 30 18054793884340568648
1420 369 18408321064800084530
15352361 1 18409164390181684850
15375462 189 18339930431881486321
15885798 251 18410295800172742073
17977361 122 18410852153251783419
1813 80 17894915139353658476
18186145 218 13334741232065856612
193927 3 18186809058353101698
19784866 135 18340483378914240953
20281475 54 18337673117451222869
20291156 8 18408037394983971434
20645477 70 17894910788530434920
20671657 53 18113056038701801996
21033648 29 15123520180929499497
21250096 35 18412543231956915744
2255824 54 17978798135504303917
22620623 9 16878488043358524085
22646028 28 18410857684926593359
22959321 94 18412263913312341422
23366157 5 18121783000099731517
23463225 33 18342464793514873221
235170 7 15357696383706488266
23559900 14 17774462523839502212
270888 7 11095584711774990562
3004659 81 18334581247909446742
351380 3 18261393317474969034
4072396 5 17917716794843110805
4990 188 14056717971675716833
5104073 3 18200603613329993547
559249 180 18262513681131504579
573450 72 18202286922492469435
7064713 232 17418095420709811687
76465 3 18409162225138054091
7808743 9 9943221754727052642
7970288 3 18334852792912278498
88748 71 18261115209446767379

> <PUBCHEM_SHAPE_MULTIPOLES>
328.15
10.2
2.57
0.9
2.49
0.16
-0.01
-7.98
2
1.13
0.16
0.33
-0.15
-1.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
698.783

> <PUBCHEM_SHAPE_VOLUME>
183.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
