53301270
  -OEChem-04252400363D

 47 50  0     1  0  0  0  0  0999 V2000
    0.7185    2.6012   -0.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546    2.3828   -2.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973    0.3210    3.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9581   -2.6398    0.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621    1.0375    1.6027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987    0.6425   -0.8858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4477    0.8798    0.3272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4322   -0.0350   -1.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648   -0.3162    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977   -0.2194   -0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3623   -0.8219   -1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135    1.9659   -1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729   -0.3969    0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    0.3334    1.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1768   -0.8823    1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1644   -1.8913   -1.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4817   -0.8361   -1.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3707    1.9383    2.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649   -1.2172    1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9795   -1.9709    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9744   -2.4712   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5667   -1.6487   -1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015   -1.8477    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2439    3.8789   -0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0258    4.4496    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807   -3.2365   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540    1.7805    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302    0.6928   -2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9183   -0.6845   -2.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020   -0.5009    2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1648   -2.2736   -2.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595   -0.6847   -2.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913    2.9458    2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035    1.9647    3.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3916    1.6131    2.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -1.3659    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202   -2.4311    1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6099   -3.3144   -0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1052   -2.0893   -2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182    4.5518   -1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    3.7632   -1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839    4.5522    1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8441    3.7780    0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    5.4292    0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513   -3.9246   -1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1549   -2.4799   -1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4854   -3.8329   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 24  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  2  0  0  0  0
  4 23  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 30  1  0  0  0  0
 16 21  1  0  0  0  0
 16 31  1  0  0  0  0
 17 22  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 23  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301270

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.43
10 -0.14
11 -0.14
12 0.66
13 0.09
14 0.54
15 -0.15
16 -0.15
17 -0.15
18 0.3
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.08
24 0.28
26 0.28
3 -0.57
30 0.15
31 0.15
32 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
5 -0.66
6 0.2
7 0.44
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 6 7 8 9 11 rings
6 10 13 17 19 22 23 rings
6 5 6 7 10 13 14 rings
6 9 11 15 16 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
032D501600000001

> <PUBCHEM_MMFF94_ENERGY>
87.4123

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.827

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 14570055804557924513
11421498 54 17836943556947343145
11578080 2 18341317925282805497
11582403 64 7997970176110726362
12592029 89 17828471810553685832
12633257 1 16917353627870508611
12714826 92 18126556826236984718
12788726 201 17755287977295572711
13911987 19 17028009697991791550
14817 1 8315883878888680757
14863182 85 17551212391647079595
16945 1 18192426596192379149
17980427 26 17251521681260694893
1813 80 18340218422260606703
20197701 30 17545033170484396748
20600515 1 18058180418492443477
20905425 154 16882119850577562053
21731228 192 11815889072238610679
23419403 2 17914583173228359305
23557571 272 18120065335619655992
23559900 14 18338222852222843159
24893989 43 16101262025452863118
25222932 49 16539403262117270539
394222 165 17769968940186375473
404807 78 16099917653825862375
4340502 62 17686917411567189659
497634 4 18057897844674342918
84936 31 18048027759928487413

> <PUBCHEM_SHAPE_MULTIPOLES>
506.61
6.01
4.36
2.35
1.16
3.3
-0.77
-7.61
-0.06
-5.07
0.79
0.4
1.04
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
1120.307

> <PUBCHEM_SHAPE_VOLUME>
272.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$