12301996
  -OEChem-06022507413D

 42 44  0     1  0  0  0  0  0999 V2000
   -1.8097    2.2144   -0.4852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1036   -1.3249   -0.2917 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3262    0.1939   -0.1321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9716    0.2932    0.7281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2114   -1.2216    0.5205 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6557    0.3639    0.6153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1985    0.9942    0.1304 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2944   -2.0089    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221   -1.3575   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460   -0.9684    1.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7227    0.0027   -0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258   -1.7756   -1.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7856    0.6489   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229    1.3032    1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5406    1.9675   -1.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325    0.6751    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283    0.7561   -1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722    0.5801    1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2120   -1.8153    1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909    1.1836    1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0737   -2.2727   -0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036   -2.9291    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427   -1.5518    0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255   -2.1800   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264   -0.9678    2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605   -1.1996    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1764    0.1108   -1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758    0.1787   -1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   -1.6993   -2.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357   -2.8252   -1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228   -1.1890   -2.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8347   -0.1344   -1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1139    1.7747    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5315    0.4095    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123    2.0148    1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086    2.7793    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282    2.7805   -0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258    2.2567   -1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7191    1.9096   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1047    1.3224    1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9173    1.0558   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4556   -0.3229    0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  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 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12301996

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
36 0.4
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 13 15 16 hydrophobe
7 2 3 4 5 6 8 10 rings
7 2 3 4 5 7 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00BBB6AC00000001

> <PUBCHEM_MMFF94_ENERGY>
49.9787

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.713

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18343590655125582934
11031198 65 17560809762478646723
11132069 177 18411700993228798305
12423570 1 11086677378666902711
12491281 212 18407764732995270224
12696612 119 18189900816093436961
12808571 1 18261959643098111286
13024252 1 17750223880236227727
13380535 21 18130521733975470227
13538477 17 18193257797118887594
14614273 12 18410287008638327525
14787075 74 16886400429600946338
15775835 57 18341896281320366632
16945 1 18261391113623547866
18175812 5 14201390625469490002
18186145 218 18272660038968147424
19786989 88 18128538159217069973
19868273 293 18129664239491381854
20511035 2 18128239104512351658
20525323 117 18341612641927948067
21296965 12 18412543202018823365
21501502 16 18342172216074205851
21524375 3 18411983580733556602
23236772 104 18260265291289873891
23402539 116 18200303467402582967
23419403 2 15608716786555555826
23557571 272 17559963289044533704
2748010 2 18269274569113743495
4175511 71 17899411983271720178
5084963 1 18268976614505734779
5706482 22 18338229470398083610
7364860 26 18270120085292785074
81228 2 17696457856101057154
90525 40 18341331179783469942
9981440 41 17182210856859799984

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.26
2.16
1.26
1.93
0
-0.15
2.49
0.39
-0.21
-0.39
0
-0.15
-0.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
685.281

> <PUBCHEM_SHAPE_VOLUME>
188.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$