68330001
  -OEChem-04262409353D

 28 29  0     1  0  0  0  0  0999 V2000
   -4.7503   -0.6745    0.3032 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5359   -0.2601    1.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503    0.5215   -0.5061 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.0300   -1.9864    1.0100 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662    1.7506    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665    2.2882    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585    0.0793   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1763    1.0609    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743   -0.3428   -0.7616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9035   -1.1417   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1313    0.4168   -1.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5290    0.8585    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367   -0.8323    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669   -1.3657   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0739   -0.3724    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936    2.4991   -0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5029    1.5428    1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979    3.0606   -0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5153    2.6812    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887   -1.2054   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080   -1.9240   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5441    1.2650   -0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9712   -0.2421   -1.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    0.8039   -2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1397    1.6417    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6941   -2.3239   -0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971   -2.4582    0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125   -2.4149    1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68330001

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 -0.15
12 -0.15
13 0.57
14 -0.15
15 0.18
2 -0.57
21 0.15
25 0.15
26 0.15
27 0.37
28 0.37
3 -0.84
4 -0.8
5 0.37
6 0.14
7 0.1
8 -0.14
9 0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
1 4 donor
5 3 5 6 7 8 rings
6 7 8 10 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0412A21100000001

> <PUBCHEM_MMFF94_ENERGY>
47.4642

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.462

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18412547639041734809
11132069 177 17989487424798999631
11543360 7 16588595330575402199
11578080 2 18042661997383653444
12202030 40 17023753453973095611
12251169 10 18202558505690011969
12382932 28 18271800198941363458
12553582 1 18413390960038924767
12644460 14 18265908027918957929
12932764 1 18336264634587179829
13140716 1 18127971013091338483
13172582 1 18202282502617713407
13221675 6 18341341062492622943
13538477 17 18265059041812405828
13705890 14 16805326621240111315
13760787 19 18113628906119734031
14115302 16 17967537903853713710
14144814 61 18342742905510916407
14252887 29 18060146448172328142
15076042 46 17981599373477740282
15375462 189 18335417980279098179
15848700 24 18060701701950465885
16752209 62 18341899532884812421
16945 1 18272654523839710469
17804303 29 17913210850016449302
19422 9 18187089412195472883
20510252 161 17775008938342705745
20559304 39 18410013225800285854
20645476 183 18041856132648253559
20645477 70 18271246152977399399
20871998 184 18130217143073179597
20871998 22 18201444648787064812
21501502 16 17984978460757405063
21501925 9 18271802449704699521
22445834 79 18336823108884251619
2255824 54 18191028000211481477
232386 152 18411696595435267510
23402539 116 17917419918235041597
23419403 2 15905377488061833701
23463225 33 18410857633687640207
23552423 10 18121780792533403749
23559900 14 18059584521069840452
23598291 2 17897180030454469684
2748010 2 18200591526864994389
34934 24 18129099098661859149
4072396 5 18270392781756951067
465052 167 18338530741449124427
53812654 25 18342734126413114701
5902787 121 18340767168962576719
7364860 26 17772757297221608200
77492 1 18187374203013536724
81228 2 18128267700483710417

> <PUBCHEM_SHAPE_MULTIPOLES>
294.73
6.38
1.87
1.07
3.21
0.57
0.07
-2.08
-0.57
-0.09
-0.36
-0.99
-0.2
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
618.58

> <PUBCHEM_SHAPE_VOLUME>
169.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$