4533137
  -OEChem-05201312403D

 37 38  0     0  0  0  0  0  0999 V2000
   -2.9699    2.3037    1.6435 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3454    1.1400   -1.5052 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0751    1.4675    0.7343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8626    1.0795   -0.3443 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339   -1.0135    0.4959 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   -0.0746   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379    0.6517   -0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780   -0.8698    0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -0.3105   -0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2512   -1.7819    0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1372   -1.8900    0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7478    0.9210   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3927   -1.0925    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827    0.0935    0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481   -1.5529   -0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482    0.8322    0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5138   -0.8143   -0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7137    0.3783   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7872    0.5326   -1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943   -0.7793   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    1.1296   -1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    1.4604   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   -0.1935    1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764   -1.4717    1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673    0.2963   -1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649   -1.0279   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111   -2.5667    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1502   -2.2786    1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331   -2.3959    1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357   -2.6719   -0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8419    0.4452    1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2035   -2.4809   -1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0754    1.7917   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2162   -1.2318   -1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1793   -0.4340   -0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3622    0.4869   -2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6393    1.2189   -1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 33  1  0  0  0  0
  3 12  2  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4533137

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
30
21
34
37
36
31
20
22
32
15
12
9
39
29
26
23
14
28
10
7
38
13
8
33
5
16
4
27
11
35
2
19
17
18
6
40
1
25
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 0.27
11 0.41
12 0.66
13 -0.14
14 -0.15
15 -0.15
16 0.18
17 -0.15
18 0.08
19 0.28
2 -0.65
3 -0.57
31 0.15
32 0.15
33 0.5
34 0.15
4 -0.36
5 -0.81
6 0.06
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
3 2 3 12 anion
6 13 14 15 16 17 18 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
00452B9100000003

> <PUBCHEM_MMFF94_ENERGY>
47.9014

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.576

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18187364350316361559
10366900 7 16988560208313271235
10498660 4 18343582962438229104
10670039 82 18342748373347662780
11046707 91 9583524195894351551
11089746 13 18342172280952175000
11543360 7 17346603001803024814
11640471 11 18336273374529245787
12236239 1 18410006620478344183
12507557 5 17749113313657933605
12596602 18 15936412268665568584
12633257 1 13551480254341643925
12670546 177 16917065585524181600
13551218 46 7997978989610717937
13675066 3 13767918040454214594
14123260 362 18410584988862938264
1420 369 9799692601694767684
14251764 75 17626965075189439809
14341114 176 12757147978928680430
14350574 20 13110963141139606886
14739800 52 18129360723148794752
15183329 4 18340498772963233654
15188451 53 13696166136735325201
15342168 16 17967254208347295334
15375358 24 16660361476231993022
17780758 139 11170180004202597828
1813 80 17830732054843365794
19141452 34 11602543130419966185
193927 3 10663823009184288068
20157964 124 17967808306879346207
20300324 65 18060700602433374551
20871999 31 17203612571156704867
21713013 43 14764336129252104813
23402539 116 18271801358524602287
23402655 69 18411417306301569862
23503953 91 12613042685993204931
235170 7 16486984989796838948
23557571 272 18201161078109491519
23559900 14 17846492681768455992
23596394 208 15769779018280908966
300161 21 18408878551306854110
3268164 11 17418085482603608545
3472631 163 18413671314018647829
34797466 226 16988562454576041744
351380 3 10519989261873324924
3545911 37 18335144201857453427
4028521 119 18343302578182816281
441001 317 18273216430305950536
465052 167 9943227295419273029
474 4 18113902662718311010
5104073 3 18040432196175576538
5207 217 18410006663776040407
5281201 14 14908177551690868474
7970288 3 11600013136874198364

> <PUBCHEM_SHAPE_MULTIPOLES>
370.29
11.87
1.94
1.3
2.81
0.22
-0.02
5.8
-3.91
-0.28
0.65
-0.17
0.34
-1.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
764.002

> <PUBCHEM_SHAPE_VOLUME>
213.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$