1688
  -OEChem-05142412553D

 33 35  0     0  0  0  0  0  0999 V2000
    0.6184   -4.4437    0.8418 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8892   -0.0264   -0.8691 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7266    3.2986   -0.2417 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6065    1.0059   -0.6404 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2323    1.7983    1.0794 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291   -0.4675    0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0776   -0.2871   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163    0.6614    0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6300    1.9907    1.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5535    0.4912    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3553    2.1709    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938   -1.7544    0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205   -1.4420   -0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130    1.0990   -1.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648   -2.8738    0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717   -2.7186   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018   -0.3403   -0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287    1.1644    0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2459   -0.5009   -1.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8727    1.0037    0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2314    0.1709   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0622    1.1860    2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376    2.9093    1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515   -1.8882    1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7873   -1.3751   -1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475    0.4796   -2.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    0.7808   -1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847    2.1296   -2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862   -3.5803   -0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605   -0.8518   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2740    1.8109    1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5105   -1.1471   -2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6301    1.5320    1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1688

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.09
11 0.57
12 -0.15
13 -0.15
14 0.3
15 0.18
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 0.18
24 0.15
25 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.48
5 -0.7
6 0.09
7 0.12
8 0.28
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0000069800000002

> <PUBCHEM_MMFF94_ENERGY>
83.2372

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.383

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 18129947780363842926
1100329 8 18409727357457822426
12553582 1 17979635637152804955
12716301 132 17692518327845771112
12730499 353 18334864960854307747
13004483 165 17182492902248970090
13009979 54 17559117558212417435
13140716 1 18410849996935341882
13533116 47 18411697652762223647
13583140 156 17974030366188375241
15375462 189 18198347256229030595
16752209 62 17203604840579750573
16945 1 18263088733986358890
1813 80 17981890739743652054
18186145 218 18339647835834175381
20291156 8 17908985404949900555
20559304 39 18200866284349050899
20567600 347 18338221782206202931
20645477 70 18272082791137033511
21452121 199 17901937548453661682
21452121 99 18048879890462380752
21634736 98 18272090469926836742
22112679 90 17700987543306750504
22182313 1 17481448370928775276
2255824 54 18410854334889181634
22907989 373 17327185853783988148
23419403 2 17536357766243511202
235170 7 17749936822566950087
23559900 14 18335692794347056171
23598291 2 18128829538161615825
238 59 18410300224052347755
25 1 18410019861603957348
257057 1 17761486989767639594
2748010 2 16471768070832541912
3060560 45 18335420209604651156
312423 11 18131073702050865689
3323516 105 18340492274002409603
4409770 3 17331391486139772548
474 4 18337669823074273541
484989 97 18263661717021112386
543358 83 18268149756318936417
59682541 52 18049408537160947325
633830 44 18271815669624988981
6442390 28 18190748733196412843
7364860 26 18272923908298743162
7471813 234 18198614432879758926
84936 182 18272369806089280336
9981440 41 16408418518845670936

> <PUBCHEM_SHAPE_MULTIPOLES>
420.08
7.73
3.87
1.26
12.24
3.15
-0.15
-1.53
-3.21
-4.76
1.16
-0.18
-0.3
-0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
901.779

> <PUBCHEM_SHAPE_VOLUME>
233.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$