62389
  -OEChem-04252412583D

 28 30  0     0  0  0  0  0  0999 V2000
   -0.2249    0.1390   -0.0262 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382   -1.8323   -0.0053 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5119    1.7916   -0.0082 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784   -1.2096    0.0157 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8756    1.1880    0.0141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    1.1035   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269   -0.4665   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342    0.4935   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402    0.4477   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670   -0.1037    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2645    0.1285   -1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2461    0.1718    1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488   -2.2310    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5200   -0.4789   -1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5017   -0.4357    1.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    2.0551    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1386   -0.7612    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    1.7434   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969    1.7743    0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483   -0.8503   -0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303   -2.4407   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905    0.3421   -2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578    0.4192    2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7273   -3.2752    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0157   -0.7328   -2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9832   -0.6560    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080    3.1063    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1160   -1.2345    0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  2  0  0  0  0
  3 16  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  2  0  0  0  0
  5 10  1  0  0  0  0
  5 16  2  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62389

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.87
10 0.48
11 -0.15
12 -0.15
13 0.04
14 -0.15
15 -0.15
16 0.47
17 -0.15
2 0.03
20 0.4
21 0.27
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.62
4 -0.57
5 -0.57
6 0.51
7 -0.15
8 0.41
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0000F3B500000001

> <PUBCHEM_MMFF94_ENERGY>
39.2209

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.84

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17703793652068973737
11405975 8 18336262323974350489
11471102 20 18409448107183798596
11615757 297 18272934925058785793
11796584 16 16516239627147327522
12107183 9 17695923133036267417
12236239 1 17703793630087877873
12596602 18 17131831001407702667
13167823 11 18202002135937821839
13296908 3 17894348878244104597
13533116 47 18343302595990472115
13631057 29 17626094614019138311
13675066 3 12463569599588709765
13862211 1 18337951178720477178
14251717 144 18410852161894108294
14252887 29 18261111889399838344
14386348 63 17821731645783200067
15375358 24 17749387100516454065
15375462 189 18060701701686754129
15477762 27 18410292484932431444
15961568 22 16153994672146892324
16719943 64 14233218798482326959
17870717 6 16950568757775423075
18186145 218 17530964666178342385
19050596 39 17775568637116361075
19078846 21 16988567887714823177
200 152 18343016697070800321
20279233 1 17675924313427822689
20281475 54 18201995560421876503
20432913 95 18410857663826257955
20645477 70 18335697234715486190
21065198 48 18131638880797031561
21065201 7 16732696147532469025
21267235 1 18341338812214765318
221490 88 18335702689693067780
2255824 54 18342740771018022740
22646028 1 18131630088898509213
22646028 28 18201998820180877815
23557571 272 17240755186176478165
23559900 14 17458059361180297824
23596394 208 17967524653926876903
2871803 45 18113615655718221491
312423 11 18341909458290755445
3268164 11 15936679441959982831
33824 294 18408320012632927490
42630746 31 18341893026505315296
474 4 17842546629010500088
5104073 3 18411417267710350329
5281201 14 17967533467194682485
573450 72 17275386499963942579
602551 16 15266769022514587581
9709674 26 18186805824390414323

> <PUBCHEM_SHAPE_MULTIPOLES>
324.95
11.02
1.81
0.96
5.97
0.15
0.01
3.1
0.09
-2.76
0
1.43
0.05
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
715.353

> <PUBCHEM_SHAPE_VOLUME>
172.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$