15907
  -OEChem-04252415083D

 20 20  0     0  0  0  0  0  0999 V2000
    4.3130    0.6670   -0.0040 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754   -0.7886    0.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6630    0.7701    0.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195    0.2812    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0569   -0.4513    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7217   -0.2962   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    0.8918    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182   -1.4488    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705    1.2376   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696   -1.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458    0.2402   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103    0.8950    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987    0.9138   -0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8983   -0.9514    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8838   -0.8925   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822    1.7189    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -2.4967    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502    2.2881   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185   -1.8909   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5295    1.2626    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15907

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
4
5
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 -0.15
11 0.18
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.36
20 0.4
3 -0.68
4 0.28
5 0.08
6 0.28
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00003E2300000003

> <PUBCHEM_MMFF94_ENERGY>
29.8079

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410295800130258214
11062470 55 18411418418676805464
11401426 45 18272365399747700608
11471102 20 18410853243951417461
12346645 6 18271807895644220190
12932764 1 16844996949341431537
13380535 76 18409731785120373810
13922767 16 18341610447057417016
14325111 11 18410855482040893639
14911166 2 18341341058640644012
14993402 34 17489870448801317252
15775835 57 18342175591670262479
20201158 50 18335140886226960667
20279233 1 17821736035260960203
20606313 2 18411136930831134156
20645477 70 18340767031650633359
20871998 22 17982170020213607246
23235685 24 18409724097455474320
23402539 116 17775560953077256597
23402655 69 18342451509487027277
366044 4 18411136969992352426
449060 62 18412265025698276154
4990 188 17917439734823716356
528886 8 18411695517409006186
53812653 166 18341326786258604016

> <PUBCHEM_SHAPE_MULTIPOLES>
216.51
7.44
1.31
0.6
5.27
0.18
0
-1.94
-0.02
-0.5
0
-0.07
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
431.043

> <PUBCHEM_SHAPE_VOLUME>
129.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$