6300
  -OEChem-07012622323D

 50 53  0     1  0  0  0  0  0999 V2000
    4.9941   -0.9480   -0.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5388   -0.0842    1.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592   -0.4914   -0.1866 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7511    0.7455    0.2609 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3749    0.8392   -0.4112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4551   -0.4411   -0.0539 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9080   -0.2380    0.5558 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7633   -1.7420    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7328    1.8981    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416   -1.7377   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1090    1.2945    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052   -0.4001   -0.6672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3713    2.1131    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5422   -1.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683    2.1788   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473    0.9308   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9237   -0.6382    2.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973   -0.5078   -2.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249   -1.5817   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7100    1.0244    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8815   -1.4941    0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4657   -0.1779    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586    0.6753    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5099    0.8959   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5781   -0.4345    1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6625   -1.7997    1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899   -2.6517   -0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    2.7419    0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7227    2.2718   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3971   -1.8969   -1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1811   -2.6087    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267    1.5309   -0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5046    1.7393    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897    3.0017   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455    2.1537    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8865   -0.5374   -2.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102    0.3011   -2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3479   -1.4571   -1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    2.2960   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738    3.0778   -0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899   -0.3833    2.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425   -0.1453    2.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8185   -1.7223    2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9063   -0.3718   -2.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570    0.2427   -2.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474   -1.4895   -2.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616   -2.5813   -0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817   -1.8964   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1312    1.9835    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4221   -2.3805    0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 48  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  2  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  2  0  0  0  0
 19 47  1  0  0  0  0
 20 22  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6300

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
12 0.28
15 0.14
16 -0.28
19 -0.29
2 -0.57
20 -0.14
21 -0.14
22 0.54
47 0.15
48 0.4
49 0.15
50 0.15
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
5 3 4 7 9 11 rings
6 12 16 19 20 21 22 rings
6 3 4 5 6 8 10 rings
6 5 6 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000189C00000001

> <PUBCHEM_MMFF94_ENERGY>
77.869

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.622

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 15410890743309572762
11132069 177 18273208699079831485
11796584 16 15647049396027124635
12236239 1 17846776334747188279
12251169 10 18341618122606774641
12403259 415 18343576335704962224
12403814 3 18342731927843637229
12553582 1 18409443682940105524
12633257 1 18335990839249631203
128620 24 16443062815744147428
13140716 1 18339360893411173419
13214271 11 18412259532698842399
13221675 6 18413107234261720791
13224815 77 18409724079943328348
13583140 156 17313922204631540118
13675066 3 17988922275453109538
14178342 30 18195242209575141992
14223421 5 18336827472628728255
14341114 176 18335424560437826056
14341114 328 18408606988998605235
14790565 3 17760095407295133276
15196674 1 18411136965185610712
15209289 33 18186802469604296242
15209294 21 17775007894871108123
15375462 189 18186514406152865874
15788980 27 16950276312919215559
16945 1 18338510833457581948
17349148 13 17240485792921262522
1813 80 17313111856098470687
18186145 218 18260539035557417254
19050596 39 18408885152613676171
19141452 34 18130791183191620735
19784866 170 18341337725392756559
200 152 18270103730352546159
20028762 73 18127133189679921863
20261772 1 18342737424853156346
20739085 24 18336273426222204412
21033648 29 17203038587337407161
21267235 1 18409457976554525122
21421861 104 18115587032906846650
21637258 2 15936697077295842195
22182313 1 18127975204504471308
23184049 59 18202289108462082941
23503953 91 18060697316477535713
23557571 272 18342464694530061340
23559900 14 18268994176801256950
2748010 2 17981599369203761878
2838139 119 15122397485833248777
296302 2 14189573052613102667
34934 24 18411412891660557029
350125 39 18410859867371801624
5104073 3 18340203089232096034
633830 44 18343579672699106270
6786 2 11435729366808091341
7097593 13 17608637319706730242
9709674 26 18268988700327408606

> <PUBCHEM_SHAPE_MULTIPOLES>
441.01
9.43
2.04
1.37
1.34
0.53
0.22
-1.07
-3.81
0.08
0.07
-0.07
-0.31
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
952.264

> <PUBCHEM_SHAPE_VOLUME>
241.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
