2603
  -OEChem-04242420113D

 19 19  0     0  0  0  0  0  0999 V2000
    4.6509   -1.5369    0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643   -0.4530   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916    0.4161   -0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4088    1.8014    0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1004   -2.5965    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9652    0.0179   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266   -0.8872    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    1.3897   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410   -0.4206    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5329    1.8562   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5942    0.9510    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5954   -0.0521   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5965    0.9727   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8722   -1.4587    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8275   -1.9567    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4172    2.1236   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305    2.9243   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6133    1.3291    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055   -1.4561   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  3  0  0  0  0
  5 14  3  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2603

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
6
7
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 -0.15
11 -0.15
12 0.66
13 0.45
14 0.45
15 0.15
16 0.15
17 0.15
18 0.15
19 0.4
2 -0.46
3 -0.49
4 -0.56
5 -0.56
6 0.1
7 -0.15
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00000A2B00000001

> <PUBCHEM_MMFF94_ENERGY>
37.1977

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18339640147969212025
11405975 8 18411138030400680634
11471102 20 18410853240052381348
124424 183 17846213332716147601
12500047 106 18410851045329049471
13296908 3 18411418448836619518
13675066 3 18059850679982111522
13760787 19 18334299768648408950
14325111 11 18338797917672143360
14965852 173 18410292536255832623
15196674 1 18410574007006102242
15442244 35 18410573976862255424
18186145 218 17967525774934297278
19422 9 18336829783395103398
20281475 54 18334012809014246662
20645477 56 18408888417311138477
20645477 70 18342738490311222070
21501502 16 18336266846162949676
221490 88 18336553836310535970
22485316 2 18409165506925584954
23402539 116 18201148863786822285
23402655 69 18409731768156555196
23559900 14 18343016671459141890
4214541 1 18410575080711002977
5104073 3 18411699911065481818
53777708 50 18265340675544650717
58051976 100 18408603656325828383
633830 44 17168148952931411720
77779 3 18410013268591599252
8809292 202 18334580126696336834
93112 12 18410855464644746669
9709674 26 18264211481308572154

> <PUBCHEM_SHAPE_MULTIPOLES>
270.06
9.1
2.18
0.6
1.64
0.48
0
0.78
0
0.86
0
-0.07
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
551.058

> <PUBCHEM_SHAPE_VOLUME>
152.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$