9904673
  -OEChem-04252406013D

 43 45  0     1  0  0  0  0  0999 V2000
    5.5829    0.3329    0.1869 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764   -1.8973   -0.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678   -1.8432    2.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9982   -0.3362   -0.4815 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6963    0.1584    0.8764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6269    0.8057   -1.3343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1556    0.1253    1.0598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4148    0.9587   -0.0228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0836    0.7997   -1.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2304    1.5969    0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1724    2.0299   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976    0.7940    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3926   -0.7388   -0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -1.3104    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7216   -0.1249   -0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8527    1.5630    0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1076   -0.2757   -0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388    1.4122    0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8663    0.4929    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -3.2715   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418   -1.2717   -1.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1691   -0.4515    1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325    0.7278   -2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9124    0.5442    2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806    2.0146    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7507    1.6209   -2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7791   -0.1210   -1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6528    2.2656    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2701    1.6229    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1834    2.2738   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540    2.9223   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6186   -1.5819    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5636   -1.0899   -1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1133    0.0582   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512   -0.7435   -1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759    2.2806    1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156    2.0182    1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605   -3.6154   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1329   -3.8767    0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4878   -3.3756   -0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688   -2.0410   -1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012   -1.7859   -2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -0.7769   -2.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9904673

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
18
23
5
24
2
16
8
10
9
17
15
7
12
6
4
19
11
1
20
14
13
21
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
12 -0.14
13 0.27
14 0.66
15 -0.15
16 -0.15
17 -0.14
18 -0.15
19 0.18
2 -0.43
20 0.28
21 0.14
3 -0.57
35 0.15
36 0.15
37 0.15
4 -0.81
5 0.27
6 0.27
7 0.06
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 cation
6 12 15 16 17 18 19 rings
8 4 5 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0097222100000003

> <PUBCHEM_MMFF94_ENERGY>
62.6433

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17989210395245608008
10863032 1 17775568611235904397
11322862 65 18410017675349851551
11370993 70 18202280325096012414
12236239 1 15647050473742421604
12500047 106 18410572903373580492
13004483 165 17695054888007274798
13538477 17 16443631310579482304
14251751 93 18201431463664870719
15209289 33 18412269428097971769
15309172 13 17748828497001591769
15375358 24 18272370876152827828
16752209 62 17458335334335791477
16945 1 18337397153159873137
17349148 13 18060695109328549728
18186145 218 18341332193190153164
19930381 70 18056769727921148254
200 152 16559031593086977840
20279233 1 18342463660012557628
20600515 1 18187090555116379028
20645476 183 16515684472010694411
20645477 70 17560809810219198612
21069387 34 17346047696775242230
21524375 3 18259701190190486027
23402539 116 18410004421333996700
23419403 2 17035624636100107819
23557571 272 18121216751410590282
23559900 14 18128809940289453424
25 1 18266746774759613521
296302 2 18343022194650200580
3286 77 18273496771057867325
3323516 105 18342742866708771359
3380486 145 17766284558384177427
465052 167 16444780296479003497
5104073 3 17561085761298481682
5845 1 10410556454271706675
59755656 215 18409729535084719807
633830 44 18272090435546187749
69090 78 18341327889759419127
77492 1 15769780152015371644
81228 2 17900543676936477491
90525 40 16732978713198699256
9709674 26 18202005464490055638
9981440 41 16768692113705684128

> <PUBCHEM_SHAPE_MULTIPOLES>
417.32
8.28
2.29
1.47
6.38
1.57
-0.07
-1.74
1.33
-0.83
-0.26
-0.1
0.23
0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
883.704

> <PUBCHEM_SHAPE_VOLUME>
235.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$