161302
  -OEChem-09292108053D

 38 40  0     1  0  0  0  0  0999 V2000
   -2.2666    3.2896   -0.1518 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1382    1.4148    0.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108    0.5427   -2.2336 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076   -2.0913    0.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446   -0.6089    0.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046   -2.6020    0.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6925    1.5135   -0.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0988    0.3291    0.1776 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8570    0.5192    1.5136 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0675   -0.4185    1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422   -0.9323    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0133    0.2660   -1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934    1.9758    1.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347   -0.5177    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115    0.8559    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9435   -0.3477    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195   -0.0236   -0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022   -1.2516    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889    1.5737   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4999   -0.5389    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4937    0.8641    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5346   -0.5565   -3.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5762   -3.2553    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831    0.2688    2.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7446   -1.4590    1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786   -0.1658    2.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489    2.0672    2.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344    2.3461    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258    2.6397    1.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9669   -0.0357   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4701   -1.0257    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449   -0.6270   -3.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500   -0.3928   -3.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501   -1.5023   -2.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4145    0.8635   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3853   -4.3301    0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1306   -3.0978   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1550   -2.9612    1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  2  0  0  0  0
  5 16  2  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  7 21  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 16  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  2  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 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
161302

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
7
2
10
6
3
9
1
5
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.06
11 0.42
12 -0.06
14 0.09
15 0.08
16 0.49
17 -0.14
18 0.08
19 0.18
2 -0.36
20 -0.15
21 0.08
22 0.28
23 0.28
3 -0.36
30 0.15
31 0.15
35 0.45
4 -0.57
5 -0.57
6 -0.36
7 -0.53
8 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0002761600000004

> <PUBCHEM_MMFF94_ENERGY>
68.7752

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.785

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18040718086473651235
10319926 262 18268687508010235698
10646746 165 18341044147166635456
11582403 64 16835378326995892576
11640471 11 17459496431536542029
12236239 1 17603588504425282408
12293681 25 17845389785617131239
12293681 4 17846786169758306953
12363563 72 18194965381874552879
12403259 226 18270955864105214259
12500047 106 18337382734696392585
12553582 1 18047199828258912875
12633257 1 18202004317491175457
13009979 54 17967542297610382926
13134695 92 16702014245768922240
13140716 1 18339926029956843689
13538477 17 18113900472348234969
13583140 156 18060409227620726898
13911987 19 16773798143105946640
14115302 16 18334583412298793509
14223421 5 18197487635282761784
15042514 8 18335425681883499203
16752209 62 18261109742206548619
16945 1 18410011022766990593
17349148 13 18188475939756274807
17804303 29 18411696590876504344
19049666 15 17630338445101948877
20600515 1 18412267228837884989
20645477 70 16629964309478127118
22112679 90 17894640261436086917
23184049 29 18265329702040210153
2334 1 18050004690831429609
23402539 116 18341039745004492253
23526113 38 17774456966299033254
23557571 272 18272656766108038023
23559900 14 18342462504829989462
2748010 2 18196932386701359537
474 4 16589166002943683060
5104073 3 18342169011891116250
6992083 37 17676768678070092108
77492 1 17603304864610864280
81228 2 18339934813386211115
9709674 26 18272933804056698807

> <PUBCHEM_SHAPE_MULTIPOLES>
439.98
7.54
2.74
1.7
0.46
0.11
1.32
0.82
-1.13
-3.77
-0.48
2.02
0.02
0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
957.862

> <PUBCHEM_SHAPE_VOLUME>
242.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$