5733
  -OEChem-05092409173D

 34 35  0     0  0  0  0  0  0999 V2000
   -5.2575   -2.4284   -0.5709 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302    2.4248    1.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9555   -2.2953    0.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851   -2.1581   -0.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4463    0.5116    0.7447 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136    1.2012    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904    0.4910   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003    1.6390   -1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413    1.1853   -1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8224   -0.1880    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522    1.4234    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915   -0.1077    2.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3099    2.4287   -2.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263    0.4843    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232   -1.6297   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767   -0.6492   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2062    0.7170    0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069   -1.5497   -0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2364   -0.1835    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869   -1.3168   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0502    1.3455   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325   -0.1666    1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968    0.3067    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425    0.4129    2.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -0.0371    2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5684   -1.1619    1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1048    3.3494   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936    2.7110   -2.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097    1.8518   -2.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6971   -0.8727   -0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4312    1.5906    1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982   -2.4291   -1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2289    0.0103    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9299   -3.2322    0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 34  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5733

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.18
10 0.24
11 0.57
12 0.26
13 0.18
14 0.09
15 0.66
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.18
21 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
34 0.5
4 -0.57
5 0.05
6 -0.24
7 -0.33
8 -0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
3 3 4 15 anion
5 5 6 7 8 9 rings
6 14 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0000166500000003

> <PUBCHEM_MMFF94_ENERGY>
46.6162

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18342750589360949126
10062212 137 18343586257121516455
10618630 7 18413671305127779090
11578080 2 18263622070130848461
11796584 16 18059303075582933079
12403259 327 17131830975695894923
12633257 1 15841547526407246647
12892183 10 17560795528846329706
13009979 54 18341063946701969872
13149001 5 16806470143640551256
13533116 47 18268989968081576631
13583140 156 17273959273667999992
14576447 43 18336834194558534204
15342816 4 18129674126263660141
16752209 62 18270958055424810075
1813 80 18186799175633126068
18186145 218 16588024653859959177
19141452 34 18122066399121063840
193927 3 18335146405344624499
19422 9 18409737295884823721
19784866 135 18201435835688415995
20281475 54 18341897419824251625
20291156 8 18409729551642070603
20388580 30 18261673765495176759
20602899 9 17617077127996288085
20645477 70 17896595266420070127
20671657 53 17749099002404903565
20693207 138 16082233946332573297
21069387 34 18187933914587951417
2255824 54 18046352108402978317
22620623 9 17677887916541025596
22646028 28 18411138060660779579
23402539 116 17241897480558707050
23503958 8 18202003218232735555
23559900 14 18273206487446526744
23598291 2 18187654604364883669
2838139 119 10342922251637495334
3060560 45 16733534048027411915
449060 23 18334012757406028400
463206 1 18199181970275809015
465052 167 18126010605793169511
5104073 3 17846224418659930451
6992083 37 18193575366847954984
9981440 41 17326337030686707753

> <PUBCHEM_SHAPE_MULTIPOLES>
390.87
8.99
2.67
1.45
3.92
0.34
0
8.48
-0.41
-0.86
-0.79
-0.26
-0.74
-1.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
832.926

> <PUBCHEM_SHAPE_VOLUME>
221.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$