20485791
  -OEChem-04192401323D

 35 36  0     1  0  0  0  0  0999 V2000
    0.6934    1.1012   -2.4474 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1751   -1.3850   -0.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0755   -1.8769   -0.7544 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656   -0.8400   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157   -1.8644    0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.5007    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -1.2638    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1917    0.2145    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386    1.1485    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7878    0.8975    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9539    0.4150    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196    0.1563    0.5547 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0097    0.8577   -0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952    0.6960    1.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611    0.6163   -0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    0.4549    1.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2946    1.3074    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8422   -1.1360   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769   -0.9352   -1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2915   -0.9608    0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092   -1.9700    1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4203   -2.8510   -0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9290    1.2885   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0162    0.7829    1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -1.6193    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713   -1.5338   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    2.1985    0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6818    0.0075    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860    0.7239    2.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653    0.5869   -1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    0.3002    2.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2105    1.4058   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3523    1.1449    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9978    2.2612    0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4259   -2.2127   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 18  1  0  0  0  0
  2 35  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20485791

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.03
11 -0.14
12 0.2
13 0.18
14 -0.15
15 -0.15
16 -0.15
18 0.66
2 -0.65
27 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
35 0.5
6 0.14
7 0.14
8 -0.28
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 18 anion
5 4 5 6 7 8 rings
6 10 11 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0138969F00000001

> <PUBCHEM_MMFF94_ENERGY>
40.0027

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 17632858624837675073
106641 1 15195275490853288939
11132069 177 14908177547132390260
11769659 78 18341610434056171699
11796584 16 18272653437376735775
12236239 1 17775006778496394952
124424 183 17632853123190426825
12596602 18 17418373614679440778
12633257 1 16844738676190036699
12670546 177 15864359102633174467
13140716 1 15194708168770606585
13149001 5 15937269926331520920
13167823 11 18413107268568841450
13288520 33 18412546518013079043
13583140 156 17917134065932775808
13675066 3 17060616677201591032
14178000 29 18113339729923634148
14178342 30 15912229536893436905
14911166 2 16008746939654294889
15375462 189 17704061902883545466
15848700 24 17458344143661771188
15848702 151 18114180851897379669
16945 1 16081079411805161529
17357779 13 17167577194015917020
17834072 33 18412829114087296576
17959699 21 12468650443063574518
1813 80 17676206866335914436
18186145 218 15792017813188918133
19141452 34 18334858286221831093
19784866 240 18336271218962130271
19862831 5 14634873041786374864
200 152 18412545405505799360
20261772 1 15985099726075039644
20374829 77 17968373459876508370
20645477 70 18336265665690742426
20871999 31 16298385725829354700
21069387 34 18114471153248011867
21637258 2 18341319054864095698
22182313 1 15431746413014923785
22485316 2 18411417293685589360
22620623 9 17604419678969921756
22713019 99 17603866723384181875
23227448 37 12758021029594488714
23402539 116 17167858634828048196
23557571 272 17168424862216212556
23559900 14 18201147827998097312
26918003 58 17988921137402762280
2748010 2 15576423451569496537
2871803 45 17748825185924678626
3286 77 18411134732351379488
33382 64 18411986896617601803
4072396 5 16487256530450662761
4214541 1 18341612594709889545
465052 167 17417815092467795751
4921388 177 17241054300626084603
5104073 3 18131913762524079474
559249 180 18340765945086912003
58807428 26 14764628603534553212
633830 44 17095244726334545189
76465 3 18115016412579625762

> <PUBCHEM_SHAPE_MULTIPOLES>
360.56
10.35
1.66
1.41
1.61
0.51
0.28
4.74
0.52
-0.1
0.5
-0.24
-0.5
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
750.715

> <PUBCHEM_SHAPE_VOLUME>
206.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$