102056122
  -OEChem-12171808073D

 40 41  0     1  0  0  0  0  0999 V2000
    0.9386   -0.0678    1.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121    1.9730    1.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4928   -0.8197    1.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9620    0.3805    0.2860 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3310    1.0789    0.0579 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0607   -0.8537   -0.6377 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3151   -0.0991    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186   -1.3209   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2575    1.2734    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388   -1.9696   -0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    1.8761   -1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863    0.5832    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379   -1.9027    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4012   -3.2719   -1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699   -0.7107    0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940    1.0854   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6858    2.3907   -1.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0132    0.3748   -0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856   -0.5192   -1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7137   -0.2742    1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1843    0.0762   -0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9476   -1.7254   -1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833   -2.1108    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420    1.7287   -0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2653    2.0777    0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4824    2.2544   -1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8190    2.7645   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207    1.2839   -2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424   -0.7155    1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5272    2.2857    1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7448   -2.8012    0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2346   -3.7621   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345   -3.9803   -1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6863   -3.0881   -2.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6971    2.2118   -2.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5788    0.7083    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6116    0.6138   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823    2.9670   -0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8382    3.0385   -0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9403   -0.7163   -0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 29  1  0  0  0  0
  2  5  1  0  0  0  0
  2 30  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 35  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102056122

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 -0.28
12 -0.12
13 -0.14
14 0.14
15 0.54
16 -0.28
17 0.14
18 0.14
2 -0.68
29 0.4
3 -0.57
30 0.4
31 0.15
4 0.28
5 0.28
6 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
3 16 17 18 hydrophobe
5 4 5 6 7 8 rings
7 4 6 9 10 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
31

> <PUBCHEM_CONFORMER_ID>
061540BA00000001

> <PUBCHEM_MMFF94_ENERGY>
72.6801

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.635

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18342452591243818398
10608611 8 18335419054126579477
10871710 139 17181665493958490932
10948715 1 18260825981826720693
10967382 1 18340487772633895470
11578080 2 11791795748938258817
12077114 3 18334569148902190538
12423570 1 18121512511490283768
13140716 1 18413112770390526730
13294875 104 17101981223814091195
13380535 76 18408882906446020079
13464514 151 17831862352268328077
14614273 12 17912075354867369322
14648413 74 18262525779574465876
14817 1 17242193433163720035
15219456 202 18408892836251977617
15309172 13 18271817864263197235
15490181 7 18340483482193831146
15775835 57 18060414733420342229
15852999 172 18335130956436463627
16945 1 18200887162216939458
18186145 218 18201157659109555077
19049666 15 18046635503593410635
20511035 2 18334849511503548466
21524375 3 18409725162354370511
21947302 44 18118114780337744759
22802520 49 18191881028240389617
2334 1 18268997655397608414
23402539 116 18113887261403359685
23419403 2 17036196433506420842
23493267 7 17967540051358201176
23526113 38 17975985267275523787
23557571 272 17895490176062306259
23559900 14 18187081724320077034
238 59 18197193907112294541
25 1 18121779426638922997
2748010 2 18411145752730799030
3060560 45 18267572525119020156
495365 180 18128512926036721481
5255222 1 18055359294993759080
69090 78 18411128169345633717
7364860 26 18054503612854241023
81228 2 17621596541750965650
90525 40 18335709398067928997

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
5.19
2.83
1.26
1.9
1.14
0.24
-2.32
-0.4
-0.44
-1.07
0.12
-0.02
0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
741.982

> <PUBCHEM_SHAPE_VOLUME>
199.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$