76315918
  -OEChem-12171809303D

 40 41  0     1  0  0  0  0  0999 V2000
   -2.2465    2.4056    0.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877   -0.8049   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5690    0.1438    0.6757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0167   -1.2307    0.2805 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1582    1.5013    0.1386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5825   -1.4549    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266   -0.5307   -1.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165   -1.2418   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065    2.1090    0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184   -1.7411   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946    1.6837    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6728   -1.1722   -0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849   -0.0243    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6548   -2.6656    1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238    0.8169    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149    2.2058   -1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8532    0.2342    1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332   -1.9835    1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359    1.4720   -0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8110   -2.4116   -0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4096   -1.6491    1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7604   -0.1270   -2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4468    0.1859   -1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4614   -0.8069    0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9115   -1.4562   -2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098   -0.6040   -1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1207    1.8534    1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0579    3.2056    0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294    3.2459   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163   -1.9630   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401   -0.7837   -1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9578    0.5858   -0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9127   -0.4621    0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161   -3.4835    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7372   -3.1295    1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277   -2.1352    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9884    0.5124    1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9176    1.7514   -1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6281    2.0180   -1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4696    3.2912   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  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  8  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 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 24  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  2  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  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 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76315918

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.68
10 -0.28
11 -0.28
12 0.14
13 0.14
14 0.14
15 -0.29
16 0.14
17 0.1
18 0.1
2 -0.19
26 0.15
29 0.4
3 -0.19
37 0.15
4 -0.06
5 0.38
6 0.09
7 0.09
8 -0.19
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
3 2 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
048C7D0E00000001

> <PUBCHEM_MMFF94_ENERGY>
48.0143

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18342462499896861332
10967382 1 18124034795348631715
11321824 6 17986662688890051743
12696612 119 18410865334389941542
13140716 1 18050844713072027810
14178342 30 18338509742900295120
1420 336 17979074877405474514
14251711 518 18268431235126533594
14251717 144 18196649812128969375
14251745 187 18340476782002677448
14817 1 17623580739527011572
15775835 57 17845096349166569232
15881359 60 17977066314611670916
16945 1 18410851100789266394
19868273 325 18195813959594682262
20511035 2 18199186191800723749
20645476 183 17538599541408094830
20905425 154 18343025466934985574
21501502 16 18267860584217304563
22721475 48 18410017666680327912
22802520 49 17484258361254894182
2334 1 18339640027673074554
23388829 49 18342730840662906412
23402539 116 18338806598677080174
23419403 2 16757959561420776664
23552423 10 18408609162257390009
238 59 17545281600341156087
257057 1 18048016498645816474
2748010 2 18269834229201116462
2897 32 18410860936533367024
353137 74 18411978087296389739
66348 1 18124037823569613688
7832392 63 18197501722801716616
81228 2 17764016970054518259

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.82
2.95
1.15
1.47
0.49
0.31
-1.19
0.37
-0.77
-0.41
0.13
0.03
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
649.897

> <PUBCHEM_SHAPE_VOLUME>
189.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$