3851307
  -OEChem-06202408563D

 37 39  0     1  0  0  0  0  0999 V2000
   -0.1636    3.1648    2.3678 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1606   -0.2697    1.1058 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    3.1753   -0.7121 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9669   -1.6555    0.6255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698    1.4706   -0.4838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6428    1.0421    0.0638 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302    0.4924   -1.3922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9681   -0.5503   -1.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4243   -0.0829   -0.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343   -0.0995   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1189   -0.8642   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085    0.0791   -1.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266   -0.7714    0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0383    2.7269   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7997   -0.4494   -1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179   -1.3001    0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726   -2.0653   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8044   -1.1391    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654    3.5542    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7810   -2.4963   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2114   -1.6127    0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003   -2.3489    1.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207    0.9962   -2.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6513   -1.5864   -1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -0.4590   -2.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202    0.6146   -2.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5152   -0.9058    0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7210   -0.3207   -1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5504   -1.8235    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0661   -2.6137   -1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    3.3712    0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889    4.6159    0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3080   -3.4081   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0926   -1.6915    1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2412    1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5919   -1.6846    2.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9137   -2.6917    2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  2  0  0  0  0
  4 18  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3851307

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
4
22
36
37
34
28
20
10
29
5
23
30
32
38
17
21
9
27
13
12
26
25
3
14
11
31
18
19
24
2
15
16
7
6
8
35

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.29
10 0.47
11 -0.05
12 -0.15
13 -0.15
14 0.57
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 0.35
2 -0.08
20 -0.15
21 -0.11
22 0.28
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
33 0.15
34 0.15
4 -0.36
5 -0.3
6 -0.51
7 0.44
8 0.06
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
003AC42B00000001

> <PUBCHEM_MMFF94_ENERGY>
58.5177

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18052246302608545745
11578080 2 18114446959850968885
12553582 1 18413111675400823695
12633257 1 16988265560751283890
12788726 201 18339096903314824968
12824470 246 17968091984773249022
13009979 54 18188773821671670894
13052359 8 18120655730441089717
13103583 49 18341343236078702675
13140716 1 18343585118501853145
133893 2 17696441320582365533
13533116 47 18051415364751500315
13544653 18 18113058237703964799
13583140 156 17557114261433880778
13911987 19 15939830702335552302
13955234 65 17829621900243769269
14178342 30 18048876295622739854
14251757 17 15574721308795754811
14466204 15 18341060619072753081
14787075 74 18192160501905213796
15375462 189 18261965131982062655
15475509 35 17826250759128545027
17780758 139 18119511156047917362
17980427 23 16916781938000894565
1813 80 18272656774370944719
18222031 100 18130508617097979975
18681886 176 16555962993562662389
19078846 21 18341346556119687429
200 152 17821729416389562542
20600515 1 18199476476072266021
20832881 197 18259985990030988067
21041028 32 18273216412794174529
21250096 35 18335703857945589623
21344244 78 17703516601088082499
23366157 5 18048602817806530277
23419403 2 18197753648773176789
23557571 272 17986959544429583452
23559900 14 17969777669981100879
23598288 3 18265606602644752950
314173 85 18202002118504894783
314194 84 18187650257763326891
3380486 145 17770463651620698988
3411729 13 17843405334516792088
345986 75 18409732850208498794
392239 28 18337941377261684410
394222 165 17269205247255855353
4015057 19 14779562149415548582
4409770 3 18117835496158936885
463206 1 18259984907162023571
5895379 119 16698967546324708769
60123966 16 9796927261754278771
6786 2 17111854219524685544
7364860 26 17913780688991691021
7970288 3 18334572451580268835
81228 2 18056206765029837029
9841814 1 18198636603722396229
9981440 41 16696358211742117978

> <PUBCHEM_SHAPE_MULTIPOLES>
436.77
9.54
3.74
1.72
1.38
4.16
-0.49
-11.44
-3.57
0.34
-1.73
-1.04
0.32
-1.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
917.19

> <PUBCHEM_SHAPE_VOLUME>
249.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
