152841
  -OEChem-03272312033D

 47 50  0     0  0  0  0  0  0999 V2000
    5.5642   -0.1927    2.0682 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9305   -1.1988    0.4550 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542    0.4618   -1.5402 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534   -2.3100   -0.9505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4235    2.7662   -0.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9698   -2.9997    0.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5436   -3.2039   -1.2068 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4061    2.3525    1.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782    3.7091    0.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7940   -0.2077    1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9410    1.0204    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040    0.5978   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7430   -0.7362   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5962    1.5787   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2937    0.1574    2.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1665   -0.8843    1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573    0.9945   -0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460    0.0451   -1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7398   -1.6881   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947   -1.2853   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642    2.4066   -1.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071    0.2536   -0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459   -1.0232   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8436   -2.2507   -0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519   -1.1630    0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734    1.3857   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667    1.2412    0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038   -0.0318    1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0304   -2.5195    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417    2.7243   -0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5214    1.8020    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4477    0.7602   -0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056    0.6285    2.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9827    0.8442    2.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1882   -0.7421    3.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5380   -1.2143    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0982   -1.7843    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9078   -0.2113    1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989    3.0417   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1056    2.4826   -1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7554    2.8177   -1.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1597   -3.5036   -0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7230   -2.9312    0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5319   -2.5233    1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965   -3.2132    1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418    2.8384   -1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1382    2.0660    1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 18  1  0  0  0  0
  3 22  1  0  0  0  0
  4 20  1  0  0  0  0
  4 24  1  0  0  0  0
  5 14  2  0  0  0  0
  6 19  1  0  0  0  0
  6 42  1  0  0  0  0
  7 24  2  0  0  0  0
  8 27  1  0  0  0  0
  8 47  1  0  0  0  0
  9 30  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 19  2  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  2  0  0  0  0
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
152841

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
5
3
7
4
8
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.18
10 0.28
11 0.06
12 0.09
13 0.08
14 0.42
17 -0.14
18 0.08
19 0.08
2 -0.36
20 0.08
21 0.14
22 0.08
23 0.09
24 0.63
25 -0.14
26 0.09
27 0.08
28 0.18
29 0.14
3 -0.17
30 0.42
4 -0.23
42 0.45
46 0.06
47 0.45
5 -0.57
6 -0.53
7 -0.57
8 -0.53
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
1 8 donor
1 9 acceptor
3 10 15 16 hydrophobe
6 12 13 17 18 19 20 rings
6 2 10 11 12 13 14 rings
6 22 23 25 26 27 28 rings
7 3 4 18 20 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
180

> <PUBCHEM_CONFORMER_ID>
0002550900000002

> <PUBCHEM_MMFF94_ENERGY>
135.7145

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.956

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 18338528422494014158
10319926 262 18116704111278040554
10498660 4 11671776061732116851
10675989 125 16459644224054333221
11796584 16 15140970594920687795
12403259 226 18191031105852359069
12422481 6 18266157510174352112
12633257 1 18409725201119709810
12925494 130 17979921515093700953
13140716 1 18265330792856434310
13583140 156 17677312953527023631
14178342 30 18193280921122758079
14341114 176 18410575089411850504
14341114 328 17632583759968418801
14739800 52 16917348108446825395
14790565 3 17975137849107050052
14955137 171 18411419484704459748
1601671 61 18411980261462308702
16110190 28 18336252540518833256
1813 80 16732704939056081446
19377110 9 17847058917899522199
1979834 28 18341619217227375114
20715895 44 18197214742310416049
20739085 24 18188780572732714524
21033648 29 18339922598087952921
21792934 111 18262528001381086593
21859007 373 17604978227420901189
22149856 69 17702128987861540587
22182313 1 18192427480902895246
23559900 14 18269007413584307159
2838139 119 15051436250732446050
350125 39 18410299107671944348
392239 28 18342742897211236665
49207404 50 18410016515766262205
5081480 168 17415584033388748150
508706 21 17898002430876964037
5104073 3 18337403660478510409
6823239 73 18340781342734631086
7097593 13 18334847347077349748
960060 61 10953741131479346187

> <PUBCHEM_SHAPE_MULTIPOLES>
572.3
11.46
3.45
1.54
5.23
0.69
-0.66
-0.21
-7.71
-2.15
0.78
-0.15
-0.14
0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
1276.716

> <PUBCHEM_SHAPE_VOLUME>
305.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$