5400674
  -OEChem-04182420503D

 36 37  0     0  0  0  0  0  0999 V2000
   -2.3528    0.6587    2.4993 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987   -1.0934   -0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1106    0.4465    0.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    3.5406   -0.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199   -0.3725   -0.0273 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    1.9476   -0.1044 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785   -1.7560    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908   -2.5225   -1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098   -1.7739    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099   -2.4070    1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276   -0.1826   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    0.6467   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106    1.2420   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788    2.3617   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1974    1.5297   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924    0.5480   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8704    0.1008    0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7323    0.0792   -1.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067   -0.8316    0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684   -0.8533   -1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3556   -1.3088   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501   -1.9882   -2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -3.5087   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150   -2.7125   -1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3395   -1.3863    1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4001   -1.4383   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2176   -2.8319    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371   -2.6112    1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903   -3.3768    1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989   -1.7837    2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947    2.6871   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417    2.5595   -0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2856    0.4240   -2.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3751   -1.1973    1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1179   -1.2251   -2.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1621   -2.0351   -0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5400674

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
11 0.62
12 0.69
13 0.03
14 0.62
15 -0.18
16 0.03
17 0.18
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
3 -0.57
31 0.37
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.57
5 -0.42
6 -0.49
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
4 7 8 9 10 hydrophobe
6 16 17 18 19 20 21 rings
6 5 6 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0052686200000001

> <PUBCHEM_MMFF94_ENERGY>
90.1513

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17822013146265944355
10967382 1 18337670927181113836
11582403 64 16238928750185053381
12236239 1 17917996118104457527
12363563 72 18188769444430057354
12553582 1 18264493875376590187
12596599 1 18058461910554389363
13009979 54 17845946146937511842
13140716 1 18050002500018333112
13224815 77 18343300336141478390
14787075 74 18260555528437821910
14844126 61 16821922323433540554
15375462 189 17916869144329216371
15635459 17 18186519934044892035
16945 1 18337674216809889276
17138139 8 16907757339464600639
1813 80 18199484189511243886
18927931 339 17976825285759406446
200 152 18272364304705087591
20645477 70 18337659910748398519
21197605 99 17615983535424627755
22112679 90 17417538020370867473
221490 88 18334576871116466079
2255824 54 18268433618817721228
23184049 29 18047748196507576982
2334 1 18337670806669055828
23402539 116 18265892467537287158
23419403 2 14571455401186945193
23526113 38 17821723931637003249
23559900 14 16877933945253558152
23728640 28 16894536274696958891
238 59 18189045563714204115
2748010 2 18265888052078655652
3084891 72 15961457644866067422
6992083 37 17986685765944654681
7097593 13 18058466338955549281
7364860 26 18340204201713196308
77492 1 17846223306015291701
81228 2 17762048839924752184
9709674 26 18261110824596075915
9981440 41 15545712073045101184

> <PUBCHEM_SHAPE_MULTIPOLES>
406.47
7.38
2.88
1.43
1.78
1.12
-0.61
-3.44
0.14
-2.33
0.27
1.49
-0.27
-0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
868.549

> <PUBCHEM_SHAPE_VOLUME>
225.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$