100923872
  -OEChem-09042105333D

 32 34  0     1  0  0  0  0  0999 V2000
    2.2572    1.5494   -0.3500 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3627    0.7348    1.5897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544   -2.5458    0.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562   -2.5459   -0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075   -2.4138    0.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9151    1.8149    0.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062    0.8609    0.1644 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5366   -0.5343   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202   -0.5378   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854    0.8510   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2679   -1.3212   -0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047   -0.4359   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2147   -1.1823   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427    0.9742   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0917    1.6021   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307    1.6996   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6571   -1.0604    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345    1.7171   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7698    1.0797    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308   -0.3064    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3581   -1.0831    0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7060   -0.4833   -1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0311    2.6863   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500    2.7074    0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180    1.8163   -1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5526    1.2556    0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966    2.8022   -0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6875    1.5635    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8005   -0.7900    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -2.8963    0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7513   -2.6362    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6872    2.7569   -0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  1  0  0  0  0
  3 30  1  0  0  0  0
  4 11  2  0  0  0  0
  5 17  1  0  0  0  0
  5 31  1  0  0  0  0
  6 19  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  2  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
100923872

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
10 0.08
11 0.42
13 0.08
15 -0.15
17 0.08
18 -0.15
19 0.08
2 -0.68
20 -0.15
23 0.15
27 0.15
28 0.4
29 0.15
3 -0.53
30 0.45
31 0.45
32 0.45
4 -0.57
5 -0.53
6 -0.53
7 0.56
8 0.06
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 donor
1 4 acceptor
1 5 donor
1 6 donor
6 1 7 8 9 10 11 rings
6 12 14 17 18 19 20 rings
6 9 10 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
94

> <PUBCHEM_CONFORMER_ID>
0603F9E000000001

> <PUBCHEM_MMFF94_ENERGY>
62.5025

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.852

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17185598460521782206
10498660 4 18410860975177841636
10608611 8 18411136922246545765
10616163 171 18337676441576529342
10863032 1 18342458127488135811
10967382 1 18337955584401556215
1100329 8 16681756555132272696
11132069 177 18408601465792137513
11471102 20 18339641144269535173
11543360 7 15841541998826450341
11680986 33 18410300172449455874
12236239 1 17822289154530418244
12390115 104 18198079138648583168
12403259 415 18130508651557990344
12403814 3 17603298267784054965
13140716 1 18336828580772911011
138480 1 17833832664263157358
14178342 30 18336536205169034178
14790565 3 18120100734777858012
15196674 1 18410294713493008894
15219456 202 18412266120725058591
15375358 24 18410009931607764605
15442244 35 18195248806370315858
15536298 74 18342459205598754230
16945 1 18267022941040558958
18186145 218 18271251516742672853
19784866 170 18408044034971976812
200 152 17917708011403031245
20510252 161 18270967945832653416
20645477 70 18130225943519302151
21267235 1 18410023134242637799
21421861 104 17823126822869878098
21501502 16 18410570682327135191
2334 1 18410576188496229751
23366157 5 18041283167237337862
23402539 116 18340198699796689420
23463225 33 18334576841046316340
23557571 272 18200323232984562215
23559900 14 18341332202407672902
2748010 2 18410299077238005455
296302 2 18113337530805556100
335352 9 18265897943087573759
34934 24 18410289207598117029
350125 39 18265617589677471732
3545911 37 18411422799723074813
495365 180 17703494515833281570
5104073 3 18409731754960216314
53812653 166 18342736329784351440
58807428 26 18261945276184846770
633830 44 18271525295254105541
69090 78 18411697656524161725
7364860 26 18270400465052809414
7832392 63 18411418401560291895
9709674 26 18411986866273216615

> <PUBCHEM_SHAPE_MULTIPOLES>
376.37
8.1
2.5
0.72
0.56
1.04
0.14
-3.36
0.43
0.26
-0.07
-0.41
-0.09
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
846.508

> <PUBCHEM_SHAPE_VOLUME>
197.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$