80817
  -OEChem-12242200063D

 36 36  0     1  0  0  0  0  0999 V2000
   -0.2824   -2.0256    0.6523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7612   -1.3342   -0.8516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728   -0.2416   -1.9247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901    0.2018    0.4929 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0443   -1.4088    1.7185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3300   -0.0198    0.4689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9375    1.3519    0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5766    1.6285    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962    2.3179    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4560   -0.4092    0.8363 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0196   -0.8311    0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887   -0.3822   -0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    0.0892   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6770   -0.5222   -0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7184    1.4931    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396    0.0924   -1.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992   -0.7686    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0320    1.5089    1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9220    1.4952    0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024    1.8632   -0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294    1.9021    1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0229    2.4160   -0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9628    3.3170    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108    0.5504    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626   -1.3820   -0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423    0.2634   -1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2230   -0.5925    0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9985   -2.3335    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5221   -1.4606    2.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529    2.1872   -0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358    1.8957    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4511    1.4887    1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3181   -0.9088   -2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8386    0.7790   -2.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3873    0.3990   -1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0056   -1.6726   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 14  1  0  0  0  0
  2 36  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
80817

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
8
9
3
4
5
2
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.33
11 0.57
14 0.66
2 -0.65
28 0.36
29 0.36
3 -0.57
36 0.5
4 -0.66
5 -0.99
6 0.36
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 cation
1 5 donor
3 13 15 16 hydrophobe
3 2 3 14 anion
5 4 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00013BB100000001

> <PUBCHEM_MMFF94_ENERGY>
28.3886

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.65

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18411132511347138613
11543360 7 17775009024510966228
11715629 250 18342737386610193216
12173636 292 18335427837197127405
12186901 62 17917434190105501909
12202030 40 15338252641381108597
12382932 28 8502653705709724720
12707595 3 14189576330174289966
12892183 10 12252190701115239484
12932764 1 17917704665227894978
13296908 3 15554437501043233442
13705890 14 16988848272302388588
15342168 16 17386869251841832173
15775835 57 18188502263378885696
16945 1 18334853947977827882
18186145 218 18408042905522100660
18522851 268 17489312979669595860
19107657 47 16370721513805535352
20300324 65 18343871026037365316
20871999 31 17989485217038265901
212916 134 10953722414217806543
21524375 3 17822013120886777866
21713013 43 17131841966744026532
22169311 14 12396291569822663532
228727 97 18409444786799396177
22926399 37 17967533488711508885
23402539 116 18341611491282894644
23419403 2 17099487888199206193
23557571 272 17560504158375706656
23559900 14 17774724144031365078
23598291 2 18192708938805198554
2748010 2 17832986426824483344
3082319 5 18272937089891062622
312423 11 18261673658142366410
353137 74 18335414694655451392
449060 23 17703213135609823055
53748568 43 18339081484403363833
5706482 22 8142091979021592053
57096353 35 18334574650581314430
58051976 100 17845946129968379510
6049 1 16415467260004192555
633830 44 17896058571838943710
7615 1 18116418263670713944
8030462 33 18334288743235173802

> <PUBCHEM_SHAPE_MULTIPOLES>
301.7
7.07
1.89
1.44
4.75
0.6
-0.33
0.72
-2.85
-0.98
0.36
0.49
-0.49
-0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
601.53

> <PUBCHEM_SHAPE_VOLUME>
180.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$