208954
  -OEChem-04182422553D

 35 37  0     0  0  0  0  0  0999 V2000
    3.9982   -1.4353   -0.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9127   -1.0145    0.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839    0.5911   -0.1248 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7163   -1.5093   -0.0321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6869   -1.2413    0.0256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7059    0.8665   -0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702   -1.4133    0.1238 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731    1.3383   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522    0.6747   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3342    1.2473   -0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556   -0.7988   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998   -0.8095   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261    1.0110   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812   -0.1306   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401    2.8363   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8627    1.5344    1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199   -0.2487    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029   -2.8472   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9034    0.3418    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2128    1.0072    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0197    0.5835   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333    2.1734   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001    2.0559   -0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141    3.1203   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821    3.2237    0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035    3.3522   -0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8682    1.9635    1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9266    0.6228    1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281    2.2508    1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -3.2505   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3778   -3.2665   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4333   -3.1571    0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7594    0.7812    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0964    2.0929   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8140    0.6740   -0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5 11  2  0  0  0  0
  5 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  2  0  0  0  0
  7 17  2  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
208954

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
4
5
7
6
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 0.14
11 0.31
12 0.59
13 -0.3
14 0.23
15 0.14
17 0.52
18 0.28
19 0.3
2 -0.02
20 0.18
23 0.15
3 0.33
4 -0.58
5 -0.57
6 -0.57
7 -0.41
8 -0.17
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 16 hydrophobe
3 6 7 17 cation
4 3 4 5 11 cation
5 2 6 7 17 19 rings
5 3 5 11 13 14 rings
6 3 4 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0003303A00000001

> <PUBCHEM_MMFF94_ENERGY>
31.7631

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18122063096914030214
10906281 52 18042135404686711372
11471102 20 18409729560231894804
12107183 9 17909274581108558401
12236239 1 17988923362718034933
12403259 415 18040993995293799581
13073987 5 18413392034133884377
13140716 1 18050562147606263808
13167372 99 18200318702469610161
13167823 11 18412261766208891479
13533116 47 18272651212235328514
13675066 3 18259707817583200539
14170010 4 18408604764643674893
14341114 176 18409737244508759457
14790565 3 17976265956479292164
14866123 147 17403179201201369082
15196674 1 18410576188897182271
15442244 35 18339365158287467361
15536298 74 18413109454992018646
1601671 61 18336265729930849956
18186145 218 17748821921654496919
18785283 64 17970634214492018164
200 152 18202562891479297001
20645477 70 18411983524873114870
20832881 197 18115591435116410475
21065198 57 18408326614098050515
21267235 1 18338807705971520574
21279426 13 18191019002650804429
21421861 104 17895460450356261378
21452121 103 18412255143300268768
21475661 188 16699748307091996552
21478907 32 17904482909413877250
221490 88 18262809578329229651
22182313 1 18115571665724851508
23402539 116 18272365421238569549
23402655 69 18342457058399923453
23559900 14 18410575080521378386
2748010 2 18336539401247155684
29717793 49 17846217700956175415
300161 21 18342734131082667237
3004659 81 18187088304605938278
335352 9 18337674118115364575
33824 294 18409729573786937018
3421961 26 18339078186385867434
34797466 226 16773802544977764093
34934 24 18342452690460381310
350125 39 18339080389756473964
3545911 37 18411421730207555333
4072396 5 18337098038926791760
4073 2 18041848414729211715
4214541 1 18409731764330780829
42630746 31 18413106169600474062
5104073 3 18410859850049177243
5374978 207 18410569570310180048
59755656 215 18410015425577876654
602551 16 15792593979152102105
633830 44 17675925421729929403
7364860 26 18342175553812329998
77779 3 18409451401550256719
8272917 22 18411142437279855718
9709674 26 18262524800702172355
9971528 1 18335139778199296876
9981440 41 17689994956749488544

> <PUBCHEM_SHAPE_MULTIPOLES>
374.95
11.88
2.41
0.67
12.86
0.29
0.07
-0.86
1.27
-3.11
-0.05
-0.38
-0.14
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
812.702

> <PUBCHEM_SHAPE_VOLUME>
206.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$