155213271
  -OEChem-04242409063D

 45 48  0     0  0  0  0  0  0999 V2000
    0.4574    2.7449   -0.5980 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501    2.8831   -2.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7798    3.9260    0.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2180   -2.4763   -0.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840    1.9971    0.1131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9086    1.1940   -0.4350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768    1.3851    1.6368 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008    1.6454   -0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480   -0.1098   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.7118    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    0.7013   -1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.8342    0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1474   -0.1763   -1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612   -1.0206    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516    0.8347    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338    2.0818    1.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9693   -0.0133    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1893   -0.6254    0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0072   -2.2931   -0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8756   -0.3150    1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1549   -0.5391   -1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9673   -1.1427    0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2466   -1.3668   -1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1529   -1.6686   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632   -1.5027    0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0811   -3.1704   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2091   -2.7752    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1055   -2.7439    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    2.4285    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4628    0.6330   -2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2503    0.9014    1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3389   -0.8749   -2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272    2.6617    2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2896    0.3656    1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1382   -2.6558   -1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7543    0.0818    2.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4677   -0.3239   -1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6322   -1.3364    1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3863   -1.7737   -2.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1447   -1.1932    1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369   -4.1638   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0454   -3.4583    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8935   -3.4014    0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6014   -3.2848    1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5951   -1.8303    0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  4 24  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 25  1  0  0  0  0
 18 34  1  0  0  0  0
 19 26  2  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 25 27  2  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155213271

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 1.29
10 -0.15
11 -0.15
12 -0.15
13 -0.15
15 0.46
16 0.04
17 0.05
18 -0.15
19 -0.15
2 -0.65
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.08
25 -0.15
26 -0.15
27 -0.15
28 0.28
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
5 0.58
6 -0.71
7 -0.57
8 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 acceptor
3 6 7 15 cation
5 5 6 7 15 16 rings
6 14 18 19 25 26 27 rings
6 17 20 21 22 23 24 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
09405DD700000001

> <PUBCHEM_MMFF94_ENERGY>
101.2724

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.691

> <PUBCHEM_SHAPE_FINGERPRINT>
10055352 69 7997676611766435415
10280341 67 7853282082870218062
10319688 140 18264209282728675204
10319926 262 16629700452109611177
10533779 1 9367058909471246746
10904742 90 9295288343748852271
10917259 69 18191297188569263845
11103572 95 17986676974326311427
11112241 14 11023834985487591709
11135609 201 10375863074486360013
11211813 128 18342457012057869738
11410812 94 16154258422167754494
11475781 23 11314323733059341366
11497681 19 18337397046487278782
117089 54 18411146805130551686
11828042 74 18116994373456756565
11828532 37 18042415788362363171
12013929 112 17313648392874161647
12166972 35 18186241748791408917
12390115 104 10591747792970014820
12623949 98 18202290169741005302
12633257 1 15985097539541456057
12838863 1 18410568500695511955
13533116 47 18268149941087160121
13540713 5 18337975431430854021
1361 4 18118968229242572523
1361 87 17386300894878007187
13627167 48 11458687388476147511
13668630 136 17967810574527327771
13782708 43 18339358561971925546
13885169 86 10231743509538486738
13944108 23 8213608595542113454
14068700 675 18342742922564581745
14344974 204 18195528087405884742
14359421 15 17676199152696828275
14765038 42 10879981463593446282
14931854 50 16950561056297681858
14950920 106 17275095111976093960
15131766 46 9150900421762225395
15183329 4 14129051504477432999
15188451 53 18273213097390210145
15510800 12 18260551160055467715
15685185 35 9294990376319992147
16992779 147 16414046760750402402
19303781 99 18337663217821033895
19315092 285 18131634486876754736
1979834 28 16701757024293080365
19841028 212 18338234972520631147
20028762 73 18411420575410609078
20165401 70 18198340848534217343
2026 5 18409443731193373035
20691028 202 9871453327773141994
20771845 140 16558202617687415231
20775438 99 17828196928478343027
208703 8 18410006637415906059
21033648 29 13326313472056421009
21315759 148 17202485494872194654
21344244 181 17750797839024539419
21365058 113 17313385673407332813
21401589 2 11383822770953015420
21424621 283 9655569721464477020
21585482 111 10231216826732590115
21682296 61 18335703871241714379
21756936 100 10375572803332614276
229767 44 17917705803473980358
229767 8 17983866584125759942
23389318 12 18040722472610973030
23522609 53 18052293727643261128
23569914 152 11820101195023255898
25269216 80 13118293616086546225
270888 7 9367342635009605642
2838139 119 8285898178602378664
3014063 24 18411136943731970667
32027 91 18263365940229703811
3383291 50 18335138708721721187
3472631 163 10665224856529379705
34797466 226 16662327537168847429
3627633 1 18264205816516422812
3680242 22 18200322138327116303
3886686 26 17125386540735336887
392239 28 16558741325869048677
393628 194 9943221745752601146
406291 66 18410009927113220859
4098825 35 11386376906832350848
42767 28 13623535666219902286
439807 62 18412545431624028891
4461854 278 17632579383492749494
44880568 143 16877936135629117988
46194498 28 17387405951440632333
474113 269 18131342039039343919
4756326 101 14997143543869506164
50009960 94 18198893885318023831
56638632 10 10159686963942266643
5718773 13 18409446985770261395
57634706 229 10807639138951249756
58260988 647 18261116331155359667
5874358 3 16879334629665450586
6201460 15 17537990373661165090
636775 8 18055924187486611662
6431902 208 18336265635399332354
6691757 9 17985555442644406945
6712543 237 17488749964954243039
7288768 16 11455882568303982612
7808743 9 9655282718722580956
7970288 3 18410855464455342799
96874 4 18272085041647720623

> <PUBCHEM_SHAPE_MULTIPOLES>
547.53
21.79
3.91
1.37
8.2
0.8
0.16
-29.66
-3.38
-1.05
0.34
0.55
0.43
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
1194.082

> <PUBCHEM_SHAPE_VOLUME>
297.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
