65803
  -OEChem-04162409093D

 41 43  0     0  0  0  0  0  0999 V2000
    2.1726   -4.4282    0.2667 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7394    2.7359    1.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8828    0.8667   -0.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9785   -0.8569   -1.5662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -0.0410    0.3389 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378    0.5815    0.6248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301    0.9306    1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977    1.0406    2.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577   -1.0466    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194   -0.7562    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4356    1.5417    1.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307    0.9132   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543   -2.3880    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370   -1.8331    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223   -0.0841   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272   -3.4282    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0199   -3.1511    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4808    0.2865   -1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187    1.8554    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    0.6060   -2.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2712    2.1750   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5285    1.5504   -1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9702    0.9159   -1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9259    2.0138   -0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7899    0.6574    2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583    1.9119    0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4348    0.0985    2.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727    1.7695    3.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061   -2.6510    0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985   -1.6494    0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769   -4.4479   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883   -0.4157   -1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9973    2.3216    1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8287    0.1279   -3.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9758    2.8998    0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4263    1.7986   -2.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5822    1.1235   -2.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4919   -0.0475   -1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7708    2.0796   -1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3080    1.8299    0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4135    2.9812   -0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  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 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  2  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  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
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65803

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
14
6
5
7
12
9
11
8
10
1
13
15
3
4
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.18
10 0.12
11 0.57
12 0.12
13 -0.15
14 -0.15
15 0.78
16 -0.15
17 0.18
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.28
29 0.15
3 -0.43
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.57
5 -0.48
6 -0.29
7 0.3
8 0.06
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

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

> <PUBCHEM_CONFORMER_ID>
0001010B00000002

> <PUBCHEM_MMFF94_ENERGY>
107.2519

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.384

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18335427897854391877
10190108 129 18122075449577830739
105312 117 18187368787017539788
11578080 2 16591726593250957051
12035759 4 18128826247979127824
12293681 160 18202567293193515872
12633257 1 14057004987334410676
12714826 92 17759258670709070714
12730499 353 18408047295289673169
12788726 201 17345756270766021601
12824470 246 13686034088991214372
12895836 83 18115312309476573092
12895837 130 17316778869243848780
13149001 5 17984707971959339184
133893 2 18045518425428334930
13583140 156 17387702836786445960
14022347 108 16963780785167600138
14713325 29 17823707558088127971
15163728 17 17967829248549044829
16752209 62 18121213453281986346
167882 2 18261674775050199302
16945 1 18270684289075639186
17899979 19 17824264796690282226
17980427 26 17842239761996971133
1813 80 17763743195901908991
18222031 100 8502657008523933225
19784866 34 18410857680710857849
21285901 2 17262717084569112247
21330990 113 17975726053114451923
22112679 90 17558834975244583011
22393880 68 18130775807266613037
22907989 373 17833851729659187076
23114952 82 18188486852935734751
23419403 2 14679435088039528667
23559900 14 18192982726371159539
25147074 1 17842565050356750065
2748010 2 16907500075292234040
298252 57 17895472638930186352
394222 165 18113610171119026650
46194498 28 17970902255416948181
59755656 520 18196680525096932378
7471813 234 17983000159860557359
9709674 26 17630076899638687852
9925002 15 17332256294900399334

> <PUBCHEM_SHAPE_MULTIPOLES>
468.21
8.39
4.18
1.72
8.32
5.42
0.13
-7.98
-5.99
-2.87
0.58
-0.04
-1.08
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
999.892

> <PUBCHEM_SHAPE_VOLUME>
258.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$