20108957
  -OEChem-04262423333D

 40 42  0     0  0  0  0  0  0999 V2000
   -5.5955    2.8753   -0.0087 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169    0.6924   -0.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009   -1.5143   -0.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139   -4.0524    0.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5690   -0.3526    0.0035 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701   -2.7333   -0.0022 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318    0.9292    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0679    1.1069    1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887    1.0899   -1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214    2.4344    1.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8436    2.4167   -1.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734    2.5934    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562   -0.3370   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672   -1.5244   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4801   -1.6811    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3011   -2.9384    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8185   -1.7625    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7470   -0.6220    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2024   -0.0893    1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723   -0.0730   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0830    0.9923    1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530    1.0088   -1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5084    1.5413   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917    1.7386   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8027    0.3077    1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4134    1.0670    2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4478    1.0406   -2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    0.2955   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4583    2.5009    2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1033    3.2615    1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1273    3.2432   -1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    2.4708   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1455    3.5823    0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4823    1.8525    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438   -3.5725   -0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3217   -2.7269    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8262   -0.4775   -2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4296    1.3971    2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3760    1.4265   -2.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20108957

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
13 0.62
14 0.69
15 0.03
16 0.62
17 -0.18
18 0.03
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.18
3 -0.57
35 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
5 -0.42
6 -0.49
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0132D69D00000001

> <PUBCHEM_MMFF94_ENERGY>
57.7604

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17401768519352110599
10498660 4 18272654583880036737
105312 117 18338802346163461412
10928967 22 9943534062889431405
10937287 8 18411698803001082191
11725454 13 16914794076685811304
12107183 9 18263062432434911296
12173636 292 18339359794073911487
12390115 104 18268443484373138337
12403259 415 18409459085040936611
12422481 6 17822555158634138556
12633257 1 16153432770207583809
12788726 201 17829596610954656811
13140716 1 18408884022963853291
13878862 14 18046891703099853669
13944108 23 17906180546429400900
13965767 371 18187350052634412412
14178342 30 18048310334854779722
14251764 75 18341342136541110321
14790565 3 18118974826128217028
14848178 96 18413106160504624633
15342168 16 18408606938071122285
1741750 31 18267868457172088794
18186145 218 18341621420614273870
19784866 34 18412824694376064473
20157964 124 18266172843434841421
20739085 24 18187937127123795084
21033648 29 18340205292598570720
21279426 13 18272101521811262108
22122407 14 17912101469065790745
22149856 69 18262820501591405393
22393880 68 18272936028770318789
22907989 373 17688305007340134359
23559900 14 18268987583773275947
283562 15 17833543879347119490
350125 39 18336548205745658364
469060 322 17975708491246126227
474 4 18411416168525522531
495365 180 18339354176193033825
5048184 11 18338518645971574557
5104073 3 18260548909655602361
57724786 102 18260551095346225077
6034566 193 18189629412921115445
633830 44 18272089370557419743
7808743 9 18120098544222938228
84936 182 18272928302071503193
9849439 229 18411411851962584057
9862522 239 17896301670687064885
9981440 41 18409724101697967739

> <PUBCHEM_SHAPE_MULTIPOLES>
447.63
10.4
3.9
1.16
4.8
2.11
0.01
-11.65
0
-1.37
0.02
-0.07
-0.62
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
954.792

> <PUBCHEM_SHAPE_VOLUME>
246.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$