3715
  -OEChem-04232410443D

 41 43  0     0  0  0  0  0  0999 V2000
   -6.4605   -0.6873   -0.4755 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6618   -4.1996    0.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271    3.0552    0.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5709    1.9022   -0.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880    0.4661   -1.6527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423    1.1175    0.2595 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397    0.7090    0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6822   -0.5348    0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136   -0.2703    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848    1.6927    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922    0.9126    0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383   -1.8696    0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059   -1.3224    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076    3.1540    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735    1.8304    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229   -2.9103    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304   -2.6377    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4023    1.2091    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066    1.0638   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443    0.8612    1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9085    0.9746   -1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4008    0.2748    0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1650    0.3881   -1.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9111    0.0381   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783   -5.2172   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2465    0.0632    1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9873    1.7940    1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961   -2.0918    0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671   -1.1741   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6657    3.4082    0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    3.6751   -0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953    3.5636    1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8858   -3.4052   -0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7548    1.0411    2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3343    1.2433   -2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9706    0.0067    1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5497    0.2090   -2.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1857   -5.1361   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0383   -5.2341    0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2025   -6.1784   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0354    1.9754   -1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  4 41  1  0  0  0  0
  5 19  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 12 28  1  0  0  0  0
 13 17  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3715

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 -0.33
11 0.24
12 -0.15
13 -0.15
14 0.18
15 0.49
16 0.08
17 -0.15
18 0.09
19 0.66
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.18
25 0.28
28 0.15
29 0.15
3 -0.57
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.65
41 0.5
5 -0.57
6 0.29
7 -0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 19 anion
5 6 7 8 9 10 rings
6 18 20 21 22 23 24 rings
6 8 9 12 13 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>
1

> <PUBCHEM_CONFORMER_ID>
00000E8300000003

> <PUBCHEM_MMFF94_ENERGY>
75.0244

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.744

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18334296487504761945
10693767 8 18059852835687020950
10967382 1 18411695474137443498
1100329 8 18196648712179472361
11135609 187 18410009961657380537
11963148 33 18261103136668758171
12011746 2 18408888468434099025
12107183 9 17695636148197187025
12236239 1 17560803260362877969
12553582 1 18271794723201218669
12969540 114 18336258050281352972
13009979 54 17487052250460900139
13052359 8 18265050417734418202
13140716 1 18196924681066080128
13257819 37 18189915243437373494
13583140 156 16950564427921199568
13836976 161 18260830440066402485
138480 1 18051408470321116386
13911987 19 18335143132453126589
14617045 38 18410575119856494623
14790565 3 18339092565488611792
14863182 85 18408609162310176663
15209289 33 18130792282344727713
15475509 35 13901896809132057741
15537594 2 18202275923239623247
16945 1 18411693283847034560
17134984 74 18124849474401382911
17492 89 18123461688483948627
19427546 20 17830745610107720476
19591789 44 18266464393465662794
20028762 73 18057320798279852407
20642791 13 17552334988881723024
20645477 70 18262226717213119251
21285901 2 17749658611680832357
21344244 181 17988096551096064990
21521721 280 18268998742077407041
21781051 124 18187660136493816274
221490 88 18193835929850181107
22956985 138 17974275539648254634
23366157 5 17899982629727453610
23558518 356 17903076638020272065
23559900 14 17978212869137572235
23566358 27 18050859809844941753
2748010 2 18122904506238836096
283562 15 18343309136809738344
3178227 256 18338245967488897753
3383291 50 18339923719876900714
350125 39 18193000550031179083
3737641 26 18269284473672052015
4280585 95 17397814688449618282
458136 41 18339088090105380146
474229 33 18335702771054807936
5486654 2 18410857706480843476
58260988 647 16629708174782225798
59755656 215 18410013264782305487
6669772 16 18342461439704928878
9709674 26 17905034864424782357

> <PUBCHEM_SHAPE_MULTIPOLES>
487.9
10.01
4.55
1.04
7.86
6.93
-0.22
-3.65
-2.6
-3.84
0.41
0.27
-0.3
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
1060.175

> <PUBCHEM_SHAPE_VOLUME>
268.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$