131752718
  -OEChem-03252308433D

 36 39  0     0  0  0  0  0  0999 V2000
    0.9215    4.0361    0.0768 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2693   -2.8550    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093   -3.8002   -0.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2332    0.2525   -0.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8621    2.8763   -0.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5692    2.5796   -0.0130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254    0.3285   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160   -0.5169    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4584    1.7174    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8300    0.0702    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146   -0.2313   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9567    1.4828    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782   -1.9142   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139    2.2862    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125   -1.6111   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0107   -2.4512   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0841    0.6653   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0358   -0.6756    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754    2.1531   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250    2.0872    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2909   -0.0624    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3854    1.3201    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725   -3.2820   -1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402   -4.4555    1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121   -2.0356   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3915    3.5800    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909   -1.7494    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3651    3.1644    0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1911   -0.6693    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    1.8012    0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787   -3.9976   -1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251   -2.4434   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285   -3.7890   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720   -5.5254    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2179   -4.0816    1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403   -4.3129    1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3 16  1  0  0  0  0
  3 24  1  0  0  0  0
  4 17  2  0  0  0  0
  5 19  2  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  2  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  2  0  0  0  0
 13 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 27  1  0  0  0  0
 20 22  1  0  0  0  0
 20 28  1  0  0  0  0
 21 22  2  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131752718

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.18
11 0.09
13 0.08
14 0.18
15 -0.15
16 0.08
17 0.48
18 -0.15
19 0.63
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 0.28
24 0.28
25 0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
4 -0.57
5 -0.57
6 -0.55
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
6 10 12 18 20 21 22 rings
6 6 7 9 11 17 19 rings
6 7 8 11 13 15 16 rings
6 7 8 9 10 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
8

> <PUBCHEM_CONFORMER_ID>
07DA630E00000001

> <PUBCHEM_MMFF94_ENERGY>
107.735

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.787

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18054485145592641224
10411042 1 17617659199539736810
10616163 171 18266461091110370846
10693767 8 17986652827977911455
10967382 1 18411417284990257012
1100329 8 18338516477224216705
11578080 2 12132112825834812132
12553582 1 17042603691646568222
13140716 1 18049729816997868003
13583140 156 17023172842845523657
138480 1 17473823926997652331
14178342 30 18050267457099612224
14790565 3 18338807718957279320
15042514 8 18192433189041174555
15196674 1 18411135797044573224
16087824 20 18121781897052655319
16728300 4 16812334672554855170
16945 1 18411141380411880597
19591789 44 18338235959819146736
19930381 70 18194118504116609643
20028762 73 18201154468671859463
20510252 161 18271246152344520088
20642791 35 17693098461578279805
20739085 24 17977413558470694697
20775438 99 16546882221433836479
20905425 154 17983015540317610804
21267235 1 18410580586706316528
21421861 104 17541664911181113873
23184049 29 17906172102749815900
2334 1 17834958950647789735
23558518 356 17900256704386147840
23559900 14 18343021099971512916
238 59 17611701740396926157
2748010 2 18194125114076578975
3091708 16 9267559747249752635
335352 9 18410854378187073060
350125 39 17977953706268031329
352729 6 18267586994990446877
484989 97 18047744082356708407
54173680 148 18193275419116079784
7364860 26 18052819139496988868
9709674 26 18342178929292530654

> <PUBCHEM_SHAPE_MULTIPOLES>
467.32
6.2
5.4
0.74
3.17
1.23
0.01
-1.29
-0.44
-3.34
-0.03
-0.05
0.49
0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
1052.563

> <PUBCHEM_SHAPE_VOLUME>
247.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$