51360059
  -OEChem-04182403543D

 35 38  0     0  0  0  0  0  0999 V2000
   -5.1240   -1.7958   -0.6256 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4530    1.3473   -0.6556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239    0.2140   -0.2882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    2.1106    0.6406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3848    0.2913   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3406   -0.7326   -1.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0425    1.4623    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0443    1.3468    0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -1.6867   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6482   -0.7684   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202    1.9744   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4004    1.4865    0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9238   -0.6276   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3030    0.5420    0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.8380   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816   -2.4103    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460    3.1462    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045   -2.7130   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -3.2853    1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2291    3.2456    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094   -3.4367    1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500    2.1273   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862   -0.2251   -2.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3275   -1.3383   -1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124   -1.6204   -1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6913    2.3548    1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3361    0.6458    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0157   -1.2860   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776   -2.3162    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456    3.8497    1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3642   -2.8317   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844   -3.8503    2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073    4.0335    0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059   -4.1185    1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648    1.7593   -0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 10 25  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  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
 18 21  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  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
M  END
> <PUBCHEM_COMPOUND_CID>
51360059

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
20
12
15
23
21
22
7
4
13
17
8
18
16
5
9
11
19
3
6
1
14
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.14
10 -0.18
11 0.14
12 -0.11
13 0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.28
20 -0.15
21 -0.15
22 -0.01
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.33
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.57
5 -0.33
6 0.32
7 0.23
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
3 3 4 8 cation
5 2 11 17 20 22 rings
5 3 4 5 7 8 rings
6 3 8 10 12 13 14 rings
6 9 15 16 18 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
030FB13B00000002

> <PUBCHEM_MMFF94_ENERGY>
39.192

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.562

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18122056765831088221
107951 10 18122080951039995172
1100329 8 18195815063775628897
11578080 2 17895749582890766277
12553582 1 18050852108995272087
12592029 89 18340207508722060905
12644460 14 18340785757660285433
12788726 201 17470462737374321986
13004483 165 17397257231510864227
13083527 12 18337936931480045307
13140716 1 18194957668144431248
13533116 47 18409731768747333867
13540713 5 18202284689457875297
138480 1 18338517413764119632
14022347 108 17478357252336252383
14787075 74 17841435044477015773
14844126 61 17252296506161425922
15375462 189 18045514023044807595
15475509 35 17679618608573658667
15927050 60 18196091273444584326
17780758 139 16817689225473781490
19591789 44 18124315175145572614
20028762 73 17334501995782267223
20567600 347 18191302878081424194
20600515 1 17698163950185968452
20691752 17 18186810170575421405
20905425 154 18272939297145862076
21421861 104 18340782450730516521
21524375 3 18199472249597366148
21650355 55 17689146812334888450
22956985 138 18188192239823475266
23366157 5 18334300855001101181
23419403 2 17897142663922288846
23559900 14 18340195281356253339
25147074 1 18059856152313921401
3091708 16 9112751808667537128
352729 6 17761784261333514388
3759504 43 17903639923313724460
4058900 60 18263095455653161156
4340502 62 18189898802471479359
43471831 8 18339358690109008537
4409770 3 17110440243218038214
5104073 3 18269014037510587257
5312544 6 18266455584630098508
5902787 121 18267869371952695647
59755656 215 18337953514776017493
6138700 20 18341341033166421412
7097593 13 18194406576305550811
7364860 26 18341335517515835380
81228 2 17118887245546045236
90316 7 17618785751922132976

> <PUBCHEM_SHAPE_MULTIPOLES>
438.79
7.62
4.69
1.05
8.14
0.85
0.02
0.75
-0.19
-6.03
1.46
-0.08
0.42
-1.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
971.18

> <PUBCHEM_SHAPE_VOLUME>
236.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$