3293
  -OEChem-10042218323D

 35 36  0     0  0  0  0  0  0999 V2000
    3.3821   -0.3637    0.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005    1.2989   -0.0418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0484    0.4033   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435   -1.0522   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921    0.8542    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815   -1.5048    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2805   -0.5199    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715    0.7059    1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7816    0.6933   -1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653   -0.9115    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486    1.7956    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849   -2.9758    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0857    0.0378    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778    1.3916    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3739    0.4929   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5514   -0.3456   -0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676    2.2991   -0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560   -1.7751   -0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8738    0.0839    1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2899    1.7552    1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4636    0.5253    2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0959    1.7423   -1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6775    0.0708   -1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356    0.5032   -2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424   -1.9627    0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237    2.8603    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9972   -3.5789   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5853   -3.2532    0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473   -3.2612   -0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5355    2.1647    0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9974    1.0293   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7003    1.2138    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3376    0.2816   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9688   -0.9071    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2378   -1.0812   -1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 10 25  1  0  0  0  0
 11 14  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3293

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.15
11 -0.15
12 0.14
13 0.08
14 -0.15
15 0.28
17 0.4
18 0.15
2 -0.87
25 0.15
26 0.15
3 0.51
30 0.15
4 -0.29
5 0.1
6 -0.17
7 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 cation
1 2 donor
3 3 8 9 hydrophobe
6 2 3 4 5 6 7 rings
6 5 7 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00000CDD00000001

> <PUBCHEM_MMFF94_ENERGY>
54.4409

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.47

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 5 18118966029860393940
10967382 1 18410852122970468275
11132069 177 18409720790320301952
11458722 379 18410576171770171054
11680986 33 18126839628189661584
12403814 3 17530679905198125181
12555020 224 18412257316263986086
13140716 1 18339361997170380456
13221675 6 18408882940694806882
13380535 76 18341891883237120575
14115302 16 18335710463700087260
14790565 3 18338812104071357432
14911166 2 18411412908265601812
14993402 34 18410285904531019461
15099037 51 18410572885761155822
15196674 1 18339361971717041872
15309172 13 18409731742571120971
15375358 24 18202282515866670638
15415430 112 18335984254964422286
15536298 74 18270398425201923616
16945 1 18410566280196549473
17804303 29 18341615953289750016
17870717 6 18271261456003930054
18186145 218 18341324556722470225
200 152 16845853494722046382
20645476 183 17748825232673569923
20871999 31 18335134344965583606
21029758 11 18273207603958746832
21029758 27 18113909268225427677
21267235 1 18338806709528486955
21501502 16 18194403522383447141
23175994 123 17275392010148689832
2334 1 18049717722127187289
23402539 116 18131630058496517892
23402655 69 18268976619317855461
23493267 7 17458338611754605937
23559900 14 18342738551216094016
25 1 18190725454816189789
26918003 58 12391509797795258109
2748010 2 18123461945574779305
293599 30 18337674118247226417
34934 24 18336253609627709450
350125 39 18337115691263360195
3759504 43 17675925404159962707
4175511 318 18040147413999908647
5104073 3 18339359781557937512
54173680 148 18194120939268595243
74978 22 18339075020366924001
81228 2 17831007297784859547
8809292 202 18337392754786606906
9709674 26 18125996307181772618

> <PUBCHEM_SHAPE_MULTIPOLES>
318.42
8.33
2.03
0.86
8.88
1.24
0.14
-0.94
1.44
-0.97
-0.08
-0.62
-0.14
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
668.45

> <PUBCHEM_SHAPE_VOLUME>
181.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$