86398
  -OEChem-04192412233D

 24 26  0     0  0  0  0  0  0999 V2000
   -3.0065    1.9715   -1.0151 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386    2.0730    1.1397 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0315    1.2069   -0.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1187    0.0637    0.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1888    0.7801   -1.7376 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880    0.1995    2.9173 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3009   -0.8347   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827   -0.1462   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416   -0.1569   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0735   -0.7985    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559   -2.2290   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426    1.3170    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444   -2.1742    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156    0.3272    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839    0.1366   -1.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594   -2.8947   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5227    0.9017   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    0.2570    1.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597   -2.8216   -0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832   -2.6839    0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5552   -0.0509   -2.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9752   -3.9799    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458    1.3858   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7457    1.1138   -2.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 24  1  0  0  0  0
  6 18  3  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 13  2  0  0  0  0
 11 16  2  0  0  0  0
 11 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86398

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
6
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.34
10 0.08
11 -0.15
12 1.24
13 -0.15
14 0.02
15 -0.3
16 -0.15
17 -0.3
18 0.54
19 0.15
2 -0.34
20 0.15
21 0.15
22 0.15
23 0.15
24 0.27
3 -0.36
4 -0.36
5 0.03
6 -0.56
7 0.05
8 0.08
9 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 acceptor
5 3 4 8 10 12 rings
5 5 9 14 15 17 rings
6 7 8 10 11 13 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0001517E00000001

> <PUBCHEM_MMFF94_ENERGY>
31.6399

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.752

> <PUBCHEM_SHAPE_FINGERPRINT>
11221954 11 17488441118198415552
11640471 11 17749392606596033820
11725454 13 17056352770961474096
12716301 132 18341893030167280330
13134695 92 16415487017571314728
13140716 1 17978241778710355523
13294875 104 17985542247997639226
13538477 17 18042117829189717886
13764800 53 18340218452562221707
13878862 14 17257376242010072257
13898156 1 17896026805981487762
13965767 371 17969222235519607148
14787075 74 16092647648392162678
14817 1 14823550345082631442
15669948 3 18262237849267372550
15852999 172 18120346818885659871
16752209 62 18335974376360540431
16945 1 18339081617579349407
18186145 218 17775290438872721025
19049666 15 17845947268293149906
20510252 161 18269285718922632003
20511035 2 18339356345067856278
21486144 27 16557915687268684098
21524375 3 18269837523615463287
22112679 90 17968366957491142558
22149856 69 18120942703778129989
23175994 123 16844474716184476148
23236772 104 17605282984797708886
2334 1 18337962194662491799
23493267 7 17750254554749997235
23526113 38 17489323974827915550
23557571 272 17986391311228706710
23559900 14 18201173057690788718
23598291 2 17603298259157040854
23598294 1 18262527003650727354
25 1 17630063580048102349
25610 171 18127122193992937930
2748010 2 18264785259301606871
3071541 236 18334847351288258723
350125 39 18265913362389645471
6049 1 17631743792977034506
621550 5 17125120793892304790
6442390 28 18128001679321492467
7097593 13 17677593299080355786
7364860 26 17910677557771812703
77492 1 17676764396246310062
81228 2 18196941178346797327
84936 182 17768240211713400665
88987 49 18338789113221191250
9841814 1 17039780141376454187

> <PUBCHEM_SHAPE_MULTIPOLES>
334.18
5.42
2.34
1.67
1.31
0.82
-0.92
-2.24
-0.1
-2.64
0.04
2.09
-0.39
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
755.14

> <PUBCHEM_SHAPE_VOLUME>
176.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$