3081042
  -OEChem-05132412123D

 35 36  0     1  0  0  0  0  0999 V2000
    6.3265   -1.7027    0.4571 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408   -0.4794    1.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9357   -0.1206   -1.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8277    1.1548   -0.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2599   -3.1422    0.9982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786    2.9929    0.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102   -1.2675   -1.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5287    0.6936    0.3294 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5889    1.8637    0.3883 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5392    0.6373    0.2402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138    0.7343   -1.0138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9744    0.1394   -0.7169 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9607    0.7051    0.3593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6874   -0.8697    0.3965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5322   -2.2978   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635   -0.5088    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2035    1.9120    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942   -0.5838    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1724    0.7170    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2230   -0.3544   -0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7186   -0.2231   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6396    1.7463   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4714   -0.3085   -1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056    1.5553    0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4487   -0.8402    1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6959   -2.3909   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4497   -2.6417   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286   -0.1015   -2.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4591    1.4797    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231   -1.4195    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1694   -4.0466    0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -1.5519    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549    1.4668    0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0124    0.6274    0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1675   -0.1180   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 28  1  0  0  0  0
  4 12  1  0  0  0  0
  4 29  1  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  0  0  0  0
  6 17  2  0  0  0  0
  7 20  2  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  2  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 20 21  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3081042

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
13
11
8
14
12
3
16
15
5
7
4
6
10
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.29
10 -0.49
11 0.28
12 0.28
13 0.58
14 0.28
15 0.28
16 -0.04
17 0.84
18 -0.14
19 0.5
2 -0.56
20 0.57
21 0.35
28 0.4
29 0.4
3 -0.68
30 0.15
31 0.4
32 0.15
33 0.37
4 -0.68
5 -0.68
6 -0.57
7 -0.57
8 -0.47
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 10 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 9 donor
5 2 11 12 13 14 rings
6 8 9 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
4

> <PUBCHEM_CONFORMER_ID>
002F035200000001

> <PUBCHEM_MMFF94_ENERGY>
66.5545

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.031

> <PUBCHEM_SHAPE_FINGERPRINT>
10803635 8 18113612348524890383
11045515 52 18040998427827351260
11315181 36 17346596370035844968
11543360 7 16660651790583643300
11796584 16 18261108535521146562
12032990 46 18340771528333244320
12236239 1 17275101752027226813
12596602 18 13686292470235073926
12623949 98 17764051433205001847
12670546 177 18113907108262566380
12670546 56 13614248048808653342
12788726 201 18127684925135324465
12892183 10 12319744669318130468
13288520 33 18342739585691204636
13675066 3 18131346453194884024
13740256 8 18339927112251386290
13760787 19 17749102275169899026
13862211 1 18343015580379491838
14115302 16 18260555528142533565
14251751 18 18260270784695756022
14386348 63 18413392033717347598
15196674 1 18339361967369346592
1813 80 17775018885624424956
18186145 218 18040987466600949124
18927931 339 18342184323845502318
19141452 34 17418087719743324700
200 152 17988921154493109944
20374829 77 18411417297996309392
21267235 1 18413395332025254163
221490 88 18193561287854922867
23402539 116 18411979140101336990
23466295 7 17824277109681064779
23557571 272 17988086565518387188
23559900 14 18409722985191216552
25122255 55 18339932498584338214
26918003 58 18342738503190524010
2838139 119 15864361306652524676
3004659 81 18186519883090833730
314173 85 17846503604123607496
335352 9 18411699872796157197
4921388 177 17676211311901579939
5104073 3 18272654579784964944
5486654 36 18263375822944437283
559249 180 18412540990469589191
9709674 26 18120372318212153723

> <PUBCHEM_SHAPE_MULTIPOLES>
383.88
11.64
2.41
1.01
13.93
0.36
0.29
6.11
0.87
-1.49
-0.72
-0.45
0.13
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
797.299

> <PUBCHEM_SHAPE_VOLUME>
218.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$