66645710
  -OEChem-04262415093D

 31 32  0     0  0  0  0  0  0999 V2000
    1.0645    1.6311   -1.7850 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744    2.3184    1.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9029    0.6240   -0.1999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720    0.0257    0.4481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949   -0.7808   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990   -1.1101    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671   -1.0013   -1.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6258   -1.7077    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112    1.2729    0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052    1.2857    0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339   -0.1908    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    0.4898   -0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919   -1.1070    1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040    0.2543   -0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1561   -1.3425    0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622   -0.6618   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283   -1.3354    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7040   -1.9905    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9183    0.7031   -0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1741   -0.7887   -2.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834   -2.0396   -2.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687   -0.3579   -2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5480   -1.5425   -0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8558   -1.5457    1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3466   -2.7605    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807    0.7838    1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6612    2.3097    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2591   -1.6418    1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7689    0.7762   -1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6689   -2.0548    1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244   -0.8451   -0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66645710

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
9
5
7
4
6
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.57
11 0.12
12 0.18
13 -0.15
14 -0.15
15 -0.15
16 -0.15
19 0.36
2 -0.57
28 0.15
29 0.15
3 -0.9
30 0.15
31 0.15
4 -0.48
5 0.27
6 0.3
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
03F8EECE00000001

> <PUBCHEM_MMFF94_ENERGY>
56.6797

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410288086612016603
11471102 22 13830134983774611606
11578080 2 18191838228834217780
12236239 1 18335144163387084842
12553582 1 18130504257632658983
12633257 1 15410897353270081302
13083527 12 16912243226488176553
13296908 3 18131625716252712331
13538477 17 18339084787101449785
13583140 156 16771235044152389946
14115302 16 18335420218410662039
14144814 61 18186802469846869642
14289901 80 17560792234917792802
15375462 189 18337682987327949137
15669948 3 18201157659135630008
16752209 62 18272641330101181623
16945 1 18198625427980219120
17844478 74 15769777927253681824
18175812 5 16415472753383447128
18186145 218 17676202463957661690
200 152 18260828211025750994
20279233 1 16343417323893043814
20361792 2 18059285573733639559
20645476 183 18334019371940669535
20671657 53 18040148518107326806
20871998 184 17846219917001096183
21296965 67 18201999975505890587
21639500 275 17604157037836227844
21731516 1 17987792063652419959
22112679 90 18271542947511922785
232386 152 18273214213733502061
23402539 116 18409446960680809614
23419403 2 17763974316961336668
23526113 38 15791725296083170576
23557571 272 17704080598807749760
23559900 14 17916303849576975914
23598291 2 18262821612616635740
2748010 2 18129924789303296753
465052 167 18056488476900064719
63268167 104 17749115491179861908
6992083 37 18117849802035174736
77492 1 18335146358162806896
81228 2 17845383154224399857

> <PUBCHEM_SHAPE_MULTIPOLES>
315.31
6
1.91
1.45
0.88
0.47
-0.46
-2.54
-0.72
-0.26
0.23
-0.29
0.38
-1.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
653.159

> <PUBCHEM_SHAPE_VOLUME>
180.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$