3538
  -OEChem-04232423583D

 37 40  0     0  0  0  0  0  0999 V2000
   -3.8824    2.2044   -0.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1112    3.0242    1.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6824   -2.3017    0.4839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650   -3.0383    0.7704 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6225    1.6147   -0.4082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6429   -0.6947   -0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6031   -0.2022    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309   -2.0852   -1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855    0.0850   -0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8510    1.3214   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402    1.7890    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334   -1.0183    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985    1.0530    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4487   -3.0208   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452   -0.3269    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052    3.2817    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6408   -3.9013    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0331    0.7658   -0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610   -0.7843    0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2579    1.4121   -0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2858   -0.1379    0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3843    0.9603   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438   -2.1864   -1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013   -2.3400   -1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6016   -0.2731   -1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826    1.4422    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1267    3.4468    1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3425    4.1922   -0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4979   -3.2753    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316   -4.5876    1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791   -4.4824   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870    1.1246   -1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0058   -1.6315    1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238    2.2624   -1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1557   -0.4979    1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6949    2.4098   -1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4398    1.2861    0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  2  0  0  0  0
  4 14  2  0  0  0  0
  5 22  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3538

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 0.08
11 0.08
12 0.28
13 -0.15
14 0.33
15 0.09
16 0.56
17 0.06
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 0.1
25 0.15
26 0.15
3 -0.45
32 0.15
33 0.15
34 0.15
35 0.15
36 0.4
37 0.4
4 -0.45
5 -0.9
6 -0.14
7 0.09
8 0.2
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
5 1 2 10 11 16 rings
6 15 18 19 20 21 22 rings
6 6 7 9 10 11 13 rings
7 3 4 6 7 8 12 14 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00000DD200000001

> <PUBCHEM_MMFF94_ENERGY>
97.1703

> <PUBCHEM_FEATURE_SELFOVERLAP>
52.37

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18192987133128619077
10411042 1 17834676371886395007
1100329 8 18266462195143975041
11582403 64 15505990712679569519
11640471 11 18333735697745674068
12107183 9 18191012410403350522
12173636 292 18411694391805698030
12553582 1 17908414006864730702
12788726 201 18119544372670713815
13140716 1 18196371652824378147
13583140 156 17094957736524666929
138480 1 17113819583700521131
14142880 1 18186799209861132301
14178342 30 18335967749679534274
14739800 52 18125980876219594472
14767858 380 18269534123410975413
14787075 74 18413100668005863431
14790565 3 18413112732490539209
14955137 171 16904153745675504995
16087824 20 18339080497737779071
16945 1 18272645770643626615
17138139 8 17912043327934372167
1741750 31 18341048532058933228
17492 89 18337389448311291354
19591789 44 17401767420161807526
20157964 124 17831574281013895317
20510252 161 18265897041350377490
20645476 183 18411976932219303525
20739085 24 17472130679275896850
20775438 99 16037418096850582646
21524375 3 18198619934790919821
2255824 54 17762902069812011235
23227448 37 18411703231022986140
23352939 185 17766853001548081083
23366157 5 17546169606531130567
23419403 2 17201072857962562371
23557571 272 18271249447032543068
23558518 356 18260554450232680514
23559900 14 18201433659026037986
23598288 3 18341604958221477910
25147074 1 17968371334553538082
283562 15 18190458457699986946
3091708 16 9198875467876361819
352729 6 18410849954191689039
394222 165 18120088373513112947
4340502 62 17677625159722926217
474 4 18191023400269813425
5048184 11 18409168779632947496
5104073 3 18187354472656563472
53917941 68 18337377314495378308
5486654 2 18411699894476377557
633830 44 17984703312020030549
68521 5 18194686088261102731
6992083 37 18040715879002678332
7164475 11 18337674247344223726
7364860 26 17622160166156391387
7808743 9 18410576201961828648
9709674 26 18272374178798315990
9981440 41 18412536631167740914

> <PUBCHEM_SHAPE_MULTIPOLES>
426.07
7.85
4.18
0.99
10.18
1.61
0.09
-4.98
0.76
-5.77
-0.78
-0.03
-0.01
-1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
953.875

> <PUBCHEM_SHAPE_VOLUME>
224.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$