645982
  -OEChem-04242422143D

 32 34  0     0  0  0  0  0  0999 V2000
    1.1371   -1.6889   -0.0177 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8406   -2.1532   -0.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4852   -1.8944   -0.0521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4754    0.3024   -0.0435 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7953    0.8504   -0.0278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6753    2.7356    0.1539 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9076    0.6099    0.0320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393   -1.0130   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8513   -1.4267   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1368    0.0206    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7267   -0.0786   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495    0.1558    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883   -3.3837   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2252    0.7546   -1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3104    0.6079    1.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592    1.3836   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173   -0.8454    0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962    2.1075   -1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775    1.9673    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0333    1.5588   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754   -0.5705    0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637   -3.6140   -1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509   -3.9017   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278   -3.7334    0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0909    0.3061   -2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432    0.0431    2.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205    2.1925   -0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029   -1.8203    0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783    2.7420   -1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7240    2.4909    2.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    2.4977   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0943   -1.3154    0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5 11  2  0  0  0  0
  6 18  2  0  0  0  0
  6 19  1  0  0  0  0
  7 20  2  0  0  0  0
  7 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 19  2  0  0  0  0
 15 26  1  0  0  0  0
 16 20  1  0  0  0  0
 16 27  1  0  0  0  0
 17 21  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
645982

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
16
20
12
6
7
23
14
17
5
3
22
11
13
2
21
15
10
9
19
8
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
10 0.09
11 0.33
12 0.05
13 0.3
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.16
19 0.16
2 -0.57
20 0.16
21 0.16
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.42
30 0.15
31 0.15
32 0.15
4 -0.34
5 -0.34
6 -0.62
7 -0.62
8 0.44
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0009DB5E00000001

> <PUBCHEM_MMFF94_ENERGY>
70.6767

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.524

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17762618795165765679
11405975 8 18408037425518247642
12107183 9 18119521038693708690
12390115 104 18270415918107549153
12670546 56 18114173164285630330
13073987 5 18408601487710092434
13140716 1 17905616849541891139
13167823 11 18334010623166270650
13544653 18 9943514224271025186
13675066 3 17603872178409294386
14251751 93 18335417971805201643
14251764 75 17340140948639940833
14508225 48 17910942862655687599
14790565 3 18263087764083684652
15021287 119 17385721405422201364
15042514 8 18193561296999654731
15196674 1 18409446990613698870
15239154 128 18334858333614534724
15788980 27 17894629253840965300
17834072 32 18337391535137395909
17844677 252 18337960094750349612
200 152 10592040254519924124
20510252 161 18341896329092560051
20645477 56 18342182171739637907
20645477 70 16916802755749700438
21236236 1 18412261757054175127
21279426 13 18270687446546904470
21421861 104 17823688669560426042
23402539 116 18272928298256739292
23402655 69 18408324402474638780
23559900 14 18198894997360586240
27216 239 18260274014811732529
283562 15 18410290350645733787
350125 39 18411703222870388137
4214541 1 18409728486832968564
5104073 3 18334853931504795394
543358 83 18335700508361566306
559249 180 18408879612702294658
6327066 14 18262231102459722653
633830 44 17986397685144556757
7226269 152 18131348566920200296
90127 26 18187655704118649850

> <PUBCHEM_SHAPE_MULTIPOLES>
405.25
11.46
2.89
0.91
13.18
1.09
-0.07
-5.16
-0.5
-3.08
0.18
-0.82
-0.36
-0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
873.661

> <PUBCHEM_SHAPE_VOLUME>
224.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$