13505246
  -OEChem-06282408373D

 68 71  0     1  0  0  0  0  0999 V2000
   -1.3259    3.2867   -0.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3357   -0.5632    1.1537 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7639   -0.2046    2.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4777    0.4946    0.7037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538    0.8486   -0.1621 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1781   -0.3318   -0.8511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0613    0.8724   -0.4448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6736   -0.4740    0.0745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2352   -0.5318   -0.1128 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6304   -0.0344   -0.4032 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8363    0.7061    0.6243 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5994   -1.6379   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238   -1.7115   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601    2.0876    0.1984 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3199    2.0518   -0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7555    1.4968   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2841    2.0240    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8227   -1.8095    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0591   -0.3285   -2.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7356   -0.7953   -1.1215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3703    0.7089    0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6070   -0.5509   -1.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3516   -1.8224    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9169   -0.5681    1.2714 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1154   -0.3549   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170   -2.3045   -0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2809   -0.5344    0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6174   -0.0198    1.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586    0.7285    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1999    0.9510   -1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937   -0.4936    1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692   -0.2616    0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5228    0.6466    1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218   -1.7257    0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0089   -2.5265   -0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1462   -1.8450   -1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743   -2.6187    0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4813    2.1605    1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308    2.8604    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505    2.4568   -1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330    1.7810   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    1.9247    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5951    2.1832   -0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7119    2.8694    0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4351   -1.8979    1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976   -2.7091    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294    0.5501   -2.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5319   -1.2106   -2.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0207   -0.3378   -2.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314   -0.5618   -2.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7405    1.5715    1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7789    0.8396   -0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657    0.2811   -2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2702   -1.4757   -2.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6869   -0.4950   -1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7742   -1.9399   -0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6886   -2.7075    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6733   -0.5726    2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971   -0.9270   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3008    0.6926   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    3.2242   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142   -2.5881    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001   -2.6856   -1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4502   -2.8400   -1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6670   -1.3775    1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    0.0307    1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2094   -1.5939    1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6305    0.1240    3.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 61  1  0  0  0  0
  2 24  1  0  0  0  0
  2 65  1  0  0  0  0
  3 28  1  0  0  0  0
  3 68  1  0  0  0  0
  4 28  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 10 32  1  0  0  0  0
 11 17  1  0  0  0  0
 11 21  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 23  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 50  1  0  0  0  0
 21 24  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 24  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 27  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 28  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13505246

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
5
6
1
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
14 0.28
2 -0.68
24 0.28
27 0.06
28 0.66
3 -0.65
4 -0.57
61 0.4
65 0.4
68 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 26 hydrophobe
1 3 acceptor
1 4 acceptor
3 3 4 28 anion
5 5 6 10 15 16 rings
6 5 6 7 8 12 13 rings
6 7 8 9 11 14 17 rings
6 9 11 18 21 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00CE12DE00000003

> <PUBCHEM_MMFF94_ENERGY>
95.7349

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.043

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18342173393375033320
10693767 8 12252167585891734680
12035758 1 18273495688794576528
12166972 35 17240770617830241005
12236239 1 17386011667078988589
12403259 415 17775289314076527940
12596602 18 17894344476203359016
12838862 33 18411411784075991865
12892183 10 18341329977588311542
13140716 1 18267025148654008918
13533116 47 16588024619995833040
13540713 4 18054794983641207020
13668630 136 15213018245840209282
13685833 64 15791729711425654162
13782708 43 16660368107788196627
14028597 1 17749387027201466840
14251764 18 18113902693131222150
14341114 176 18271537407025015143
14790565 3 17185611645992285957
14849402 71 18266179620640533544
15131766 46 14907598148165934552
15196674 1 18339372941411714589
15788980 27 16298386851163650558
16728300 4 17751060449861502378
17349148 13 17676500431460842703
17980427 23 17417522618122408668
1813 80 17240491265126413910
20028762 73 18342463676934951783
2026 5 14852152997892153368
20567600 247 15719385136326083778
21033648 29 17703779280681107890
21130935 74 17917160398978972623
21267235 1 18338535074727786663
21637258 2 16370440060203252496
22122407 14 15410618133014032186
22182313 1 17986967257774103157
22224240 67 17418374701084594327
23402539 116 18342739632941159055
23522609 53 17242483597001780309
23559900 14 18410860975172501893
23569914 152 12544015333095837131
23576562 1 11671477016350173763
2838139 119 15123785194024480610
29717793 49 13406797731029782302
3004659 81 18114476616715412310
335352 9 18410022044307011685
3383291 50 18187087268886363739
34797466 226 15626230095736050804
350125 39 18411991272862222045
3882209 13 17408216510519313775
3886686 26 17108170319307301674
392239 28 18409456903139547761
4093350 32 16343714196796912036
4340502 62 18202001023863454766
474113 269 17677033677552892107
5104073 3 18199469861933055938
5364581 5 17987223611788221592
59682541 35 18272087249033693986
59755656 215 18261968366298762543

> <PUBCHEM_SHAPE_MULTIPOLES>
552.75
16.23
2.3
1.56
9.49
0.9
0.2
-3.25
10.88
-1.27
-0.35
1.78
-0.28
0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
1157.862

> <PUBCHEM_SHAPE_VOLUME>
310.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
