46312078
  -OEChem-04272401253D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.9671    1.5313   -1.4897 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667    0.3841    0.2602 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.0008    0.7771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022   -0.2418    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936   -0.5950   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7354    0.8224   -0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149   -0.9688    0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690   -1.8532   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0813    1.1597   -0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3608   -0.6314    1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8941    0.4328    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280   -2.1239   -0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    0.0842    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568   -1.1422   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2691    1.1409    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182   -1.7984    1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586   -2.6157   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962    1.9885   -1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9934   -1.1965    1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9419    0.6957    0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2626   -3.0978   -0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193   -1.3450   -0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46312078

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
6
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.19
10 -0.15
11 -0.15
12 -0.15
13 0.38
14 -0.15
15 0.48
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.62
20 0.15
21 0.15
22 0.15
3 -0.56
5 0.31
6 0.19
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
6 2 5 8 12 13 14 rings
6 4 6 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
02C2AA8E00000001

> <PUBCHEM_MMFF94_ENERGY>
37.5058

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18337107856747289469
107287 299 18342182154480679862
11031198 65 18202845452518419564
11132069 177 18113901576292064549
11471102 20 18272370824154342878
13214271 11 18261670471550516797
13296908 3 18041289789718036851
13296909 8 15575255645502781628
13583140 156 17314762244627111160
14026960 21 18263364857465843844
14289901 80 18131628959369771739
15219456 202 18409450262851153867
15309172 13 18272089430586786578
15342168 16 18270685392829921512
15375358 24 18187640297939246085
15775835 57 18060416949560117820
16945 1 18262809582618707743
17844478 74 18262246521059238813
18175812 5 18408327661605925183
18186145 218 17917719023751821616
18380122 1 18333733519854051807
19026448 5 17489585624330312247
19049666 15 18045781178441992479
19422 9 16845573089123770311
19786989 88 17989489606188978390
20201158 50 18266182733984933639
20279233 1 18334016064557408315
204376 136 18200028585664810592
20528008 55 18334859390165725543
20645476 183 15482668000558514933
20645477 70 18129940066254042447
20715346 28 18334863796464606623
21524375 3 18199460146843561050
21639500 275 18060408119144339000
22096605 113 18271798012734411935
22854114 111 18343302552655618602
22854114 59 18341897415355074729
23175994 123 17982739571552705798
23402539 116 18042113418664655819
23532345 42 17894639179367857623
23557571 272 17895203172971971421
23559900 14 17822860762378344030
25 1 17989207088015080712
2748010 2 18334017146646450623
449060 50 18341900714100974121
474 4 16628811067740971752
495365 180 18127954344127921441
5104073 3 18336834108743688971
5902787 121 16661789828115479051
6049 1 18263092019478013366
633830 44 17489323970010637105
7364860 26 18272373023467891726
77492 1 16486970653069105259
81228 2 17532384067054870021
8272917 22 17487912115998485647
90316 7 16950272984314735213

> <PUBCHEM_SHAPE_MULTIPOLES>
291.46
6.71
1.94
1.01
0.14
0.14
-0.05
-2.42
1.5
-1.67
-0.19
0.4
-0.13
1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
637.552

> <PUBCHEM_SHAPE_VOLUME>
157.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$