98521
  -OEChem-07012622353D

 50 53  0     1  0  0  0  0  0999 V2000
    4.4200    2.2175   -0.5957 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2215   -0.7624   -0.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3474   -0.4565   -1.3173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7847   -0.4619    0.1244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9052    0.7667   -0.1917 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5426    0.7251    0.5120 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2321   -0.5540    0.0508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1005   -0.0711   -0.6178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0428   -1.7090   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8318    1.9472    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357   -1.8318    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2287    1.4489   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709   -0.6415    0.6897 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2762    1.9906    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0815   -0.6406    1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585    1.9219    0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042    0.6854    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1108   -0.3428   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240   -0.8770    2.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194   -1.8330    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845    0.7413   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5859   -1.7764   -0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2626   -0.4867   -0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6921    0.7855   -1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019    0.6852    1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795   -0.4525   -1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9211   -1.6717   -1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204   -2.6153   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425    2.8343   -0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8265    2.2239    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227   -2.0857    1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -2.6878   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9519    1.6513    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5782    1.9957   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468    2.8726    0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3796    2.1343   -0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770   -0.7339    2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6529    0.1958    2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6683   -1.5502    1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671    1.9068    1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1841    2.8523    0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2937    0.1554   -2.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0612   -1.4172   -2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0545    0.0012   -2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292   -0.8240    2.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077   -0.1417    2.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212   -1.8657    2.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9916   -2.8213    0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0802   -1.7144   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0694   -2.6744   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 49  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  2  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  2  0  0  0  0
 20 48  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
98521

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.14
13 0.28
16 0.14
17 -0.28
2 -0.68
20 -0.29
21 0.15
22 -0.14
23 0.54
3 -0.57
48 0.15
49 0.4
50 0.15
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 2 donor
1 3 acceptor
5 4 5 8 10 12 rings
6 13 17 20 21 22 23 rings
6 4 5 6 7 9 11 rings
6 6 7 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000180D900000001

> <PUBCHEM_MMFF94_ENERGY>
82.1047

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.619

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17967813868787959883
10498660 4 17676198061637185237
11796584 16 15195286438777421341
12011746 2 18408602556993204445
12236239 1 17967530134748381906
12403259 415 18187358823231729885
12553582 1 18341889688587550923
12670546 177 18410857642272293988
12788726 201 17985831428014239521
13140716 1 17905879628235532993
13224815 77 18113051636291485281
13583140 156 16877942758558156889
13944108 23 16316663710973316029
14713325 29 16161903631305825860
14790565 3 18267594498573392745
15196674 1 18411418393176195913
15209294 21 12396297032799511815
15238133 3 17969488334386219536
15536298 74 18272364287040103656
16752209 62 18340758244052106449
16945 1 18340481282843307441
17349148 13 16702303468550000029
1813 80 13830137183072031136
18186145 218 17676487207330384731
19862831 5 18411697673150253336
200 152 18060700576257421418
20645477 70 18413107264569234374
20775438 99 16980637291075511431
20871999 31 18411421674277866158
21267235 1 18341059553114125198
21637258 2 15625947478894132318
221357 26 18342173358635623005
22393880 68 18337100203236861509
22854114 59 7925910382964893404
231179 274 17530675524595110156
23227448 37 17969788672917102060
23402539 116 18271525299860146478
23493267 7 18040438780333917803
23559900 14 18201992244470169632
2838139 119 15937273234305425758
2871803 45 18408886235251402860
296302 2 14707211010856752027
3004659 81 18409450263531596996
3286 77 16271917216546937258
3323516 105 18412266155459414792
34934 24 18339918311794909456
350125 39 18340491076223752177
4028521 119 18187079555308825679
4280585 95 17408538242973297238
4340502 62 16588023515640560467
474 4 17386295393077511476
5104073 3 18410575067551951417
633830 44 18335133142775420351
960060 61 18343297067834896900
9709674 26 18269548493780469379
9981440 41 17685499041736358672

> <PUBCHEM_SHAPE_MULTIPOLES>
463.46
9.95
2.25
1.37
0.11
0.52
-0.15
0.54
4.06
-1.03
-0.04
0.26
-0.31
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
991.449

> <PUBCHEM_SHAPE_VOLUME>
258.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
