59959429
  -OEChem-04262402323D

 39 41  0     0  0  0  0  0  0999 V2000
   -1.4578   -2.1403    0.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984   -0.7421    1.0681 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843    0.0513    1.1333 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3075   -1.2055   -0.5052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7645   -0.3215    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7492    1.0373   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3436    1.3170    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625   -0.1250    0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5191    1.8239   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165   -0.9580    0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9409   -1.0716    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9378    1.6420   -0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1164   -0.4570   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1153    0.8974   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956    2.1529    0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273   -0.2337    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2806    0.3137   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1451    0.5969    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0452   -1.3478   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2985   -0.8005   -1.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1809   -1.6313   -1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4755    1.2018   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914    2.8739   -0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9468   -2.1285    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9619    2.6974   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0261    1.3873   -1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515    1.8784   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446    3.1856    0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707    2.2754    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0484    0.5505    2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1309    1.4670    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934   -2.0167   -0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1763   -1.0311   -1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1606   -0.7599   -0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3097   -2.1883   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950   -2.4985   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3827    2.0267   -0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5846    1.6178    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3963    0.6510   -0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  3  0  0  0
  3 16  1  0  0  0  0
  3 30  1  0  0  0  0
  4 13  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  9 23  1  0  0  0  0
 11 13  2  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 14  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 17 22  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59959429

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 0.48
11 -0.15
12 -0.15
13 0.1
14 -0.15
15 0.14
16 0.1
17 -0.14
18 -0.15
19 -0.15
2 -0.49
20 -0.15
21 -0.15
22 0.14
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.46
30 0.4
31 0.15
32 0.15
33 0.15
34 0.4
35 0.4
36 0.15
4 -0.9
5 0.09
6 0.03
7 -0.12
8 0.44
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
6 16 17 18 19 20 21 rings
6 5 6 11 12 13 14 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
47

> <PUBCHEM_CONFORMER_ID>
0392E88500000001

> <PUBCHEM_MMFF94_ENERGY>
97.5506

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.626

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18187925023889864100
11089746 13 11746934308640708585
11719270 70 18201435849602517878
12236239 1 17167856456915593506
12516196 113 17989204858726847368
12596602 18 11383821671710276878
12670546 177 18334016081747853292
12788726 201 18341609257367547656
13402501 40 18341896294474248390
13533116 47 17560799986838085064
13631057 29 15864926468567019851
13668630 136 16630531743219227862
14251718 22 18410011043803873260
14386348 63 18344148094282554742
14528608 73 18187082845354020580
14573314 32 18413388713459604148
14790565 3 17475236799936067745
14840074 17 17060621096459279677
15183329 4 18341332193158244858
15196674 1 18337670823727371842
15348495 7 8502360135967822572
15537594 2 16845567613156428526
1813 80 14620793795408599432
200 152 17131834244239691290
20645477 70 17846504686714011158
20871999 31 18408888399524529913
21033650 10 17533230669501681732
21267235 1 18337391639097254203
21285901 2 18341896242913340780
22122407 14 14346084083541546709
221357 26 18413666911724674265
2215653 11 18201429260415388397
2297311 6 18413953884591742237
23402539 116 18408317778732968958
23557571 272 18411140242741594816
23559900 14 18341324595467191168
2838139 119 14273730763936657087
2871803 45 18341054038882506246
3004659 81 18187927219283044026
335352 9 18408878561009716253
3472631 163 17603592967217920340
34797466 226 18343309192849352748
351380 3 14836404722653642814
3759504 43 17022908960260534291
4325135 7 18409167736198377636
4340502 62 15140966114927199217
46194498 28 18338234967919559340
465052 167 16128657470234790956
5283173 99 18336827485677745108
67856867 119 17969776389727912706
9709674 26 18338797934836097531

> <PUBCHEM_SHAPE_MULTIPOLES>
431.94
14.42
1.96
0.99
4.39
0.22
-0.02
-1.08
-4.96
-0.31
-0.08
0.41
-0.2
0.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
948.296

> <PUBCHEM_SHAPE_VOLUME>
233.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$