6428433
  -OEChem-12171809313D

 42 43  0     1  0  0  0  0  0999 V2000
   -0.9354    1.6177    1.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9580   -1.2705   -0.1958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6749    0.1324   -0.8367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4490    1.3216   -0.1686 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8529    0.3726   -0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574   -1.4497    1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4706   -1.4748    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    0.1266    0.3143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9370    0.9786    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453   -1.2288    0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1383   -0.3145    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514   -2.3954   -1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639    2.6066   -1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383    0.2387    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8718    1.3227    0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604   -0.5839   -0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626    0.0852   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492    1.3872   -1.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137   -0.2788   -1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185   -2.4590    1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226   -0.7640    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302   -2.3941    0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9943   -1.6226   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974    0.9018    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276    0.8922   -0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480    1.7828    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8222   -1.2929    1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626   -2.0586    0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2119   -0.5168    0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524   -0.2165    1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5089   -2.3719   -1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580   -3.3842   -0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161   -2.3163   -2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819    2.4342   -2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973    3.3945   -0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3495    3.0172   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253    2.3775    1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4499    2.3020    0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919    1.1721    1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9366    1.3450    0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242   -0.4895   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372   -1.3710   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 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>
6428433

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
28
45
16
46
20
31
8
27
47
41
23
10
13
12
22
4
33
14
11
5
6
32
36
39
7
2
48
26
44
42
9
29
38
21
49
19
37
40
25
34
43
3
17
30
24
35
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
14 -0.28
15 0.14
16 -0.3
37 0.4
4 0.28
41 0.15
42 0.15
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0062171100000001

> <PUBCHEM_MMFF94_ENERGY>
48.6398

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.341

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18413386532096473352
10863032 1 17822847568343792627
10922523 26 18342181055311995622
10948715 1 18342177700736737505
11132069 177 18410856585446692153
11715629 250 18412256255707347632
12173636 292 18060137630630901744
12186901 62 18263375719469401126
12423570 1 11007291354945942453
12491281 212 18340498750717925810
13024252 1 17385437756506184275
13221675 6 18333732424769422418
13581323 91 18334017202744619974
14614273 12 18338237051115535837
14648413 74 17691969258915335575
15076042 46 18265325110488114115
15219456 202 18131635599478726102
15309172 13 18272093768583006739
15375462 478 18040158435149883211
15490181 8 17763734395782262597
15557651 10 16988554667921432627
15775835 57 18335424512897910096
16945 1 18187081767206524371
18186145 218 18200878379283008888
18981168 100 18057576864065905560
19868273 325 18267016335375602399
200 152 13984652685720575056
20510252 161 18412545422453761336
20525323 117 18336254760483817702
20645477 56 18272085024546413904
20871998 184 18412548734052862151
21296965 12 18264486191785105509
21524375 3 18192708947384408252
22112679 90 18124043583236971343
22802520 49 18201445727288131654
23236772 104 18040994059401791139
23402539 116 18269545203603789167
23419403 2 16411221083985138919
23557571 272 18057893648206035702
23559900 14 18343019987363850224
2748010 2 18046347431288522757
3286 77 16558742447082450691
43471831 8 18113897130637423450
6333449 129 18342453772491459486
69090 78 18272647961050625886
7364860 26 17908707232834500751
81228 2 18124863805652057998

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.39
2.32
1.19
4.33
0.33
-0.03
1.04
0.62
-1.12
-0.42
0.09
-0.12
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
658.256

> <PUBCHEM_SHAPE_VOLUME>
186.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$