874607
  -OEChem-06192423173D

 28 28  0     0  0  0  0  0  0999 V2000
   -4.0161   -1.1198   -0.0034 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098   -2.6400   -1.0849 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940   -2.6282    1.0896 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055    3.1697   -0.0019 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2380    3.3654    1.0834 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2314    3.3437   -1.0910 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4809    0.6159    0.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462   -1.2499    0.0045 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719   -0.6821    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6309   -0.9343   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479    1.2727    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263    0.7052    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -1.5018    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766    0.4530   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8377   -1.8108   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037    2.7560   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887   -0.5955    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4363   -1.5946    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7981   -0.9243   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577    1.3964    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2480   -2.5842    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693    0.8951   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0671   -2.2677    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3527   -2.2148    0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294   -2.2476   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9387   -0.2781    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5931   -1.6763   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9114   -0.3065   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
874607

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.34
10 -0.14
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 1.16
16 1.16
17 0.57
18 0.06
2 -0.34
20 0.15
21 0.15
22 0.15
23 0.37
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.57
8 -0.55
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 19 hydrophobe
1 7 acceptor
1 8 donor
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000D586F00000001

> <PUBCHEM_MMFF94_ENERGY>
32.1559

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18196911312030536242
10411042 1 18338799034406384003
11045515 52 18114178678701911524
11265709 11 18409732888953082723
12553582 1 18337098055616661139
12788726 201 18335413513476395347
13140716 1 18411427223402051585
13583140 156 14333410021319154926
138480 1 15528552403249892704
13955234 65 17475802425695734803
14178342 30 18119230789367954482
14508225 48 18410000053051368916
15042514 8 18337398123537704043
16945 1 18266459797850564931
17539 30 18339911641541920101
1813 80 18199487612642733975
20097449 115 18337955708982040011
20510252 161 18341330007489396354
21029758 11 18338510958233348247
21029758 27 18337961202213809894
21041028 32 18264785401072184555
21202864 24 18199481960592126289
21339142 126 18342454828885122583
21339142 36 18410282627645098255
21339142 51 18335414673481269431
21426921 1 18338798906110642486
21524375 3 17685501944358348704
22112679 90 18196959805434934529
22182937 141 18056481651848423688
22224240 67 17982740675734224473
2297311 6 18341624706908093470
2306618 200 18130229246607628658
23175994 123 18334578001014917119
23402539 116 18341887506823870606
23419403 2 18046879813844024629
23526113 38 17606682692959073394
23557571 272 18342181025220694918
23558518 356 18117850901742468610
23559900 14 18411409610416423128
23845131 108 17548711681483650969
2748010 2 18267848640082182757
283562 15 18408884006026577218
3071541 250 18192439785989264549
3091708 16 9062907673594007432
352729 6 17907292152969197595
4214541 1 18266740182797184386
5104073 3 18268705027345833842
573450 72 18116985603888203626
58779409 54 18338504249288541452
68521 5 18410293592685964158
7364860 26 17835802276256159049
81228 2 18266476333622308755
9709674 26 18127973001777416766

> <PUBCHEM_SHAPE_MULTIPOLES>
336.52
7.66
3.78
0.76
12.26
3.06
0
-5.15
-0.03
-4.15
0
-0.27
0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
706.252

> <PUBCHEM_SHAPE_VOLUME>
191.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
