44584631
  -OEChem-04192411373D

 33 36  0     1  0  0  0  0  0999 V2000
    1.7207    1.8466    1.4441 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374    1.6691   -1.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3720    2.0811   -0.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732   -0.1073    0.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123   -3.4851   -0.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335   -2.2063    0.1200 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2580    0.2013   -0.2765 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8608   -0.9316    0.5774 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9480    1.5387    0.0679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2550    0.1234   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    1.4533   -0.1780 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3606   -0.9474    0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8615   -1.1640   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0803    0.1268    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164   -2.3903   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747    1.2621   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537   -1.3112   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429    1.0856   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0149   -0.1625   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5924    1.3177    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625   -0.0004   -1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479   -0.8384    1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283    2.3513   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9784    2.2426    0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822   -1.8567    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9323   -3.0272    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1644    0.0529    0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6681    2.2648   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291   -2.2851    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248    2.7132    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7027    1.6974   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2191    1.5624   -0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1253    1.6058    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 30  1  0  0  0  0
  2 11  1  0  0  0  0
  2 31  1  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44584631

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.68
10 -0.14
11 0.42
12 -0.29
13 0.09
14 -0.29
15 0.54
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.68
20 0.56
25 0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.4
31 0.4
4 -0.36
5 -0.57
6 -0.73
7 0.14
8 0.44
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
5 3 4 18 19 20 rings
6 10 13 16 17 18 19 rings
6 6 7 8 10 13 15 rings
6 7 8 9 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02A84EB700000001

> <PUBCHEM_MMFF94_ENERGY>
49.9195

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.101

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17042042365682226631
10608611 8 18264203604770769069
10616163 171 18409450306138683763
10759866 29 18186809101587474464
10967382 1 18411134697432315946
12173636 292 18339636840780720629
12500047 106 18340482386876839952
12592029 89 18337112271973787147
12788726 201 17754733067574398778
13140716 1 18409721859413724507
13380535 76 18409166584799105835
138480 1 17690560780194266159
14115302 16 18411141355312269172
14178342 30 18049423040616587160
14790565 3 18410864256438286872
15196674 1 18410009931396729051
15309172 13 18411425007430944339
15536298 74 18270680853033431575
15775835 57 18410013251448724840
16752209 62 18269264823843647791
16945 1 18122900099443686354
18186145 218 17846222197359900176
19591789 44 18411136956659265459
20510252 161 18199472241149401707
20645476 183 18189346825462829556
21267235 1 18409174289690788538
21501502 16 18337102462363291682
21524375 3 18409445882048075299
22854114 111 18335420144900267713
2334 1 18410006680164488727
23366157 5 17970915457608910371
23402539 116 18201147815097143460
23419403 2 15532993416676681818
23463225 33 18334572408771779688
23558518 356 17829885795781979632
23559900 14 18196365910216109611
238 59 17612550524676431629
25 1 18411979135315915062
25147074 1 18115294722418445130
2748010 2 18409732880595243855
3091708 16 9265590526256809507
335352 9 18338515240547935726
350125 39 18336827498325003661
44154327 71 18334017198286421348
458136 41 18339940211833138843
474 4 18113901554537588201
4990 188 17846223258338128644
5104073 3 18408039615160336921
6138700 20 18123474878439512038
633830 44 18272654498106927805
69090 78 18411412938451678947
7364860 26 18197497316307923055
7808743 9 18192995048479422164
7832392 63 18338230587426943670
81228 2 17760349381621666435
8272917 22 18197219148756288397
9709674 26 18337957792484764363
9999458 23 17894633626112586406

> <PUBCHEM_SHAPE_MULTIPOLES>
377.26
7.54
2.74
0.82
2.41
1.67
-0.02
-3.87
-0.15
-0.05
-0.2
-0.59
-0.27
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
845.637

> <PUBCHEM_SHAPE_VOLUME>
196.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$