67357428
  -OEChem-04262408053D

 37 38  0     1  0  0  0  0  0999 V2000
   -5.6887   -0.7136   -0.6370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4005   -0.3031    0.5576 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3355    2.8583   -1.0786 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167   -0.0910    0.8445 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1567   -0.8748    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903    1.3456    0.8196 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1988    1.1502    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5659   -0.6987   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414   -0.2484    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8081   -0.0493    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904   -2.2252   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942   -0.2315   -1.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161    2.1924   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3285   -0.1169    1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986   -0.5244   -0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6727   -0.2618    1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0428   -0.6694   -1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0298   -0.5382   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085   -0.4561    1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580   -1.9444    0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093   -0.7138   -1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133    1.8252    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198    1.7128   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481    1.5696    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7188   -0.4157   -0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8972   -0.2895    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    1.0414    0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376   -2.5475   -0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.5965    0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973   -2.7386   -0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012   -0.5062   -2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033    0.8456   -1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863   -0.7302   -2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0634    0.1012    2.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656   -0.6192   -1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4311   -0.1557    1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3072   -0.8807   -2.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 13  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67357428

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
13 0.36
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.18
2 -0.81
3 -0.56
34 0.15
35 0.15
36 0.15
37 0.15
4 0.14
5 0.27
6 0.2
7 0.27
8 0.27
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 cation
1 3 acceptor
4 8 10 11 12 hydrophobe
5 2 4 5 6 7 rings
6 9 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0403CAF400000001

> <PUBCHEM_MMFF94_ENERGY>
52.8279

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 14851879283837046839
11578080 2 17844786149317377712
12236239 1 17703791435713063107
122479 349 8502074263213599706
12507560 40 14548743867755386506
12553582 1 18340496599087289162
12617007 42 18186800313699687765
12670546 56 17132112455025426545
12892183 10 14907904825420270282
13581323 91 15769777952886432811
13583140 156 14835831816728795554
15238133 3 17024004026861097213
15342816 4 18131075913574200278
15848700 24 18410290319889353000
15848702 151 18272653441645049879
16945 1 18334863822656208832
17357779 13 18335689538361114245
1813 80 18342751705651246324
18186145 218 18261659476845845091
187816 3 17821728329704502802
19784866 140 18041275461454014570
200 152 17917988387110772211
20361792 2 18411138043222356596
20645477 70 18130787879892193646
20871999 31 17967809401874701213
21267235 1 17560808752940182335
21285901 2 18337108973301539558
221357 26 18187353334369007869
2255824 54 18201440332814450162
22620623 9 18196381320463926437
22646028 28 17632576076124531663
22854114 59 9871754602464145403
23175994 123 18113341903361714845
23402539 116 18335980891756999322
23419403 2 13066090924922872185
23557571 272 18041269990019126620
23559900 14 16414904361543113914
2748010 2 18048889786209468658
2871803 45 18335985272977354986
298252 57 13840266991645373681
3060560 45 18411973693619108143
3286 77 17632572751582253848
4325135 7 18060420240402060156
5104073 3 17274824679476885147
6333272 397 9295285049466764334
7164475 11 18116435843399267228
7495541 125 17677341639787608675
81228 2 18189057503834674232
83771 10 18272368655206265048
960060 61 18334581251888117311
9971528 1 18411694426540391857
9981440 41 12833481710952241326

> <PUBCHEM_SHAPE_MULTIPOLES>
362.34
9.5
1.87
1.29
4
1.06
0.15
-4.58
1.1
-1.1
0.51
0.32
0.12
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
749.453

> <PUBCHEM_SHAPE_VOLUME>
209.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$