70522921
  -OEChem-04162418583D

 31 32  0     0  0  0  0  0  0999 V2000
   -1.6221   -2.5015    0.4821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336    2.1451   -0.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942   -0.7216   -0.7215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604    0.9674   -0.4674 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -0.2746   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4720   -1.4143    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186   -0.1428   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9953   -1.3151    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273    1.0883   -0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564    2.1508   -0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305   -0.3853   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341   -2.6372    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706   -1.6043   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5225   -2.7308    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0901   -0.0417    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0236    2.6420    0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6717    0.9051    1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8534    3.8705    0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0818    1.9181   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093    2.9292   -1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2745    0.4475   -0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951   -3.5532    0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -1.6720   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152   -3.6834    0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062    1.9896    0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0937    1.7723    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9117    1.2415    1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4537    0.3889    1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1644   -2.8937    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734    4.1728    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971    4.5917    0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 29  1  0  0  0  0
  2  9  2  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70522921

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
14
10
9
4
12
11
7
6
2
5
13
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.53
10 0.44
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.49
16 -0.29
17 0.06
18 -0.3
2 -0.57
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
29 0.45
3 -0.57
30 0.15
31 0.15
4 -0.48
5 0.12
6 0.03
7 0.03
8 0.05
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
6 4 5 6 7 8 9 rings
6 5 6 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0434182900000001

> <PUBCHEM_MMFF94_ENERGY>
57.4325

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.469

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18265615385989886290
10967382 1 18408606971924321870
11680986 33 18263928906730199042
12553582 1 18338239241190349046
13027679 85 18122343484562213164
13132413 78 18198347247222617672
13140716 1 18264491860968012474
13897977 150 18337391663838331943
14178342 30 18048885387867831129
14790565 3 18192736495584979948
15042514 8 16607165231612480498
16945 1 18407760322048247175
193761 8 18192717962494850006
19591789 44 17976272549174248998
20510252 161 17978227154430965722
20671657 1 18340772631923418541
21029758 11 18339073770673742308
21041028 32 17978241456292162417
21524375 3 17985265437223822532
2334 1 17975701906422788518
23402539 116 18196080050067448318
23419403 2 14427340148728803483
23557571 272 18052546469799860486
2748010 2 18046636873324273662
3071541 12 18339928211451933552
3091708 16 9359272224051727216
350125 39 18048611596350099666
352729 6 17038951105160169015
43471831 8 17976254965266863794
58807428 26 18121209037881286144
5939293 188 18341052925895003046
7364860 26 18412543245095103132
81228 2 17471020176863096570
84936 182 18129102397302413169
9981440 41 17908411799235158337

> <PUBCHEM_SHAPE_MULTIPOLES>
347.84
5.18
4.05
0.85
3.51
2.81
-0.05
-1.32
-0.35
-3.28
-1.01
0.15
0.33
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
745.863

> <PUBCHEM_SHAPE_VOLUME>
191.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$