408
  -OEChem-06042102283D

 25 26  0     1  0  0  0  0  0999 V2000
    3.3629   -0.9451   -0.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447   -0.2713    0.7083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2122   -1.2398   -0.9753 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328    0.7738    0.6884 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1232    1.7938   -0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055    0.9714   -1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4306   -0.1994   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487    0.3052    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954   -1.2676    1.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852    0.9475    0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0097   -0.7723   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2402    0.4957    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990   -0.5919   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4827    1.2056    1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631    2.4925    0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797    2.3883   -0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8735    1.5405   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    0.5973   -2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305   -1.9529    1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601   -1.8329    1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288   -0.7596    2.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076    1.7995    1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703   -1.3201   -0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1436    0.9799    0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2537   -0.9828   -0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
408

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.15
11 0.16
12 -0.15
13 0.16
2 -0.66
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.62
4 0.44
6 0.06
7 0.57
8 -0.14
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 acceptor
5 2 4 5 6 7 rings
6 3 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000019800000001

> <PUBCHEM_MMFF94_ENERGY>
30.2704

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 16153430544965832930
11031198 65 16877663456745272278
12326174 3 16878767379489208000
12423570 1 12203127876580258172
124424 183 15697437711182133688
12932764 1 18187076261316907269
14128692 85 18342177773614005368
14993402 34 18411703153707851725
15219456 202 14996281388222566314
15775835 57 18334582368764256493
16945 1 17530685398582596280
18186145 218 17603879922303959564
18522853 295 17775295975470655055
19049666 15 15625115117746445049
19422 9 18338528507495872583
19786989 88 16443636790852250452
20201158 50 15698005110716379479
20279233 1 15769779043934772053
20361792 2 18261380114359956814
20645476 183 18334572452027849679
23463225 33 18200318718826254094
23552423 10 18339073925456088653
23559900 14 17417816076832945038
25 1 17312830372326246008
369184 2 11887681662847171317
5084963 1 17632582651698096553
549884 4 18334860553632494412
57812782 119 15482669057257346557
7364860 26 17916581093373006080
74978 22 18342735256279741821
77492 1 18409451370989665561
8030462 33 18113894961968575761
81228 2 14475029270971240338

> <PUBCHEM_SHAPE_MULTIPOLES>
251.7
5.06
1.45
1.24
1.62
0.15
-0.12
-0.75
1.01
-0.64
-0.13
-0.2
-0.28
-0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
532.247

> <PUBCHEM_SHAPE_VOLUME>
142.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
