16227188
  -OEChem-06192423203D

 28 29  0     0  0  0  0  0  0999 V2000
   -1.1671    3.3175   -0.1947 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3576   -1.1774   -0.9069 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8524   -1.7362    0.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2339    0.9104   -0.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6887   -1.7836    0.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3071    0.5261    0.1859 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2424   -1.3011   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0061   -1.8235   -0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9761    0.0067    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2296   -0.5141    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756    0.7238   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647   -0.5576    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155    0.6157    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139    1.8943   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770    1.8405   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0874   -0.6240    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5648   -0.3173    0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5983   -2.0383    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402   -1.1670   -0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410   -1.3092   -1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535   -2.8811   -1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4732   -0.1586    1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319    0.4875    0.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5879   -1.5445    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    2.8514   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952    1.4172    0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7820    0.7488    0.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9656   -0.6788    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 16  2  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16227188

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.08
11 0.08
12 -0.15
13 0.12
14 -0.15
15 0.18
16 0.57
17 0.35
2 -0.29
24 0.15
25 0.15
26 0.37
3 -0.36
4 -0.36
5 -0.57
6 -0.55
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
6 10 11 12 13 14 15 rings
7 3 4 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00F79B7400000001

> <PUBCHEM_MMFF94_ENERGY>
59.6027

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.459

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18408889524916653276
10967382 1 18265900331305576736
11471102 20 18336826484828493559
11543360 7 14779842597225012610
11578080 2 17631146676786303217
116883 192 18409735023456857476
11796584 16 16587734339413279747
11806522 49 18411418418676805442
12032990 46 18410296887041840226
12553582 1 18337410295554142019
13140716 1 18123181574816263592
13583140 156 14835835102542404491
13862211 1 18409443687277732010
14115302 16 17603596252224725839
14178342 30 18119237364730288784
14251717 144 18411138069071508975
14252887 29 18272097084292627466
14576447 43 18200306770723089423
14790565 3 17688599676568134924
15196674 1 18410576162731674665
15848700 24 18410009944276336773
15885798 251 18408608054440813729
16945 1 18410018719248327028
17357779 13 18261940900003510309
19141452 34 18272091587267037039
19591789 44 16897374109765477449
200 152 18201716275957731427
20510252 161 18341892935868085816
20645477 70 18262797496775805071
20871998 22 18340775849006897622
21029758 11 18410289225115713241
21267235 1 18410584971678216618
21501502 16 18264499394857782868
21501925 9 18410854365111948530
221357 26 18335124411729387405
221490 88 18046352104614218147
23402539 116 18341888576750138381
23557571 272 18270688545826027172
23559900 14 18336546139544577200
2748010 2 18196087751286311580
2871803 45 18334293141276689178
3091708 16 8993376740028793937
3286 77 17632574954900418312
34934 24 18339073903686067427
4047638 21 8646771101451440270
5104073 3 18412264999717509240
5283173 99 18115574947254094861
7164475 11 18335707087639794164
7364860 26 18268994361178947368
81228 2 18188503358337239425
8809292 202 18114470045041325139
9709674 26 18339086994741292758

> <PUBCHEM_SHAPE_MULTIPOLES>
331
8.83
2.63
0.76
5.87
1.95
0.05
-5.67
0.51
0.23
0.37
0.17
-0.12
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
680.457

> <PUBCHEM_SHAPE_VOLUME>
190.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
