2890
  -OEChem-05052407323D

 35 37  0     0  0  0  0  0  0999 V2000
    2.6918   -1.2014   -1.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991    2.1159   -1.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887    0.1263    0.9687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4392    0.4565    0.0882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1839   -1.8140    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5028   -0.7177   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790   -1.9113    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8806    0.6133   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0903   -0.5546    1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    1.2105   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372    0.9214   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938   -0.0184   -0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193   -0.2839   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.5920    0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6029    0.3677    0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754    1.3171    1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1049   -1.1395   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4102   -1.0798    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6983   -1.5965    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5638   -2.7767    0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1108   -1.0143   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5877   -0.6072   -0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829   -2.6387    1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1861   -2.2808   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0405    1.3662   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307    0.9855    0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5161   -0.2179    2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.6813    1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369   -0.5362   -1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075    2.3285    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3254    1.8375    2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010   -0.2643   -1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5477   -2.0368   -1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9776   -1.9335    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4919   -1.0845    0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  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  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2890

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.54
11 0.09
12 -0.15
13 0.08
14 -0.15
15 0.08
16 -0.15
17 0.28
18 0.28
2 -0.57
29 0.15
3 -0.36
30 0.15
31 0.15
4 -0.66
8 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
6 1 3 13 15 17 18 rings
6 11 12 13 14 15 16 rings
6 4 5 6 7 8 9 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>
1

> <PUBCHEM_CONFORMER_ID>
00000B4A00000001

> <PUBCHEM_MMFF94_ENERGY>
50.8801

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.49

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 17603872238538901693
1100329 8 14233752967605500947
11046707 91 18334579040196146435
11471102 22 17703791431138488376
11543360 7 17822304470024684124
11578080 2 16155083162630188532
11796584 16 18187641341405731354
12032990 46 18130791118687697492
12236239 1 16225764090948044813
12251169 10 17346878974462295318
12363563 72 18335429001449951131
12553582 1 17821733836126895785
12633257 1 17703240614710635347
13296908 3 18261955262321120771
13544592 145 18410853261764367189
13544653 18 18273217525401181097
13675066 3 16559029355192790968
14115302 16 17385444345054529635
14252887 29 17203333278123782830
14289901 80 17489585714355872689
14386348 63 18342458131825417998
15375462 478 16415765210612762857
15422964 175 18060144189356906828
15653759 3 18411416189757746344
16752209 62 17313930958028265957
17804303 29 18409451397096962457
17834072 14 18343020012532384339
18186145 218 13118288083287751712
19141452 34 18343023328790741535
19862831 5 15936128573089876385
200 152 17346591985322491973
20281407 28 18408328778117846568
20281475 54 18410020935219135313
20374829 77 18334292076483417963
20645476 183 15647054884837235611
20645477 70 18201993360955554853
20871999 31 18040157292387921933
21079973 296 18410292510385847526
231179 274 11025799799427857324
23402539 116 17749383737293323805
23402655 69 13479132389049470462
23557571 272 18261103072048653748
23559900 14 18334290985393010716
26918003 58 18059852835591444616
2748010 2 17129296443108055924
2871803 45 18333446543008793971
31174 14 18059851830696094280
3286 77 18060138777603285369
474 4 15409459273939135890
5104073 3 18202562860739352152
5352402 22 17847068782721937406
602551 16 18260263040716500106
77492 1 16153422818393793097
8809292 202 18410014316684990867
9709674 26 18266176326215403667

> <PUBCHEM_SHAPE_MULTIPOLES>
347.84
8.89
1.88
1.23
0.5
0.03
0.03
-4.77
0
0.72
-0.01
-0.42
0.1
1.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
744.798

> <PUBCHEM_SHAPE_VOLUME>
190.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$