1871
  -OEChem-04192416433D

 18 19  0     0  0  0  0  0  0999 V2000
   -1.8669    1.0608   -0.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0659    0.4296   -0.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0519   -0.4705   -0.7799 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992   -0.3042    0.3173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -0.6556    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5113    0.6869    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029   -0.9863    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410    1.7040    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959   -1.6646    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692    0.0238    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887    1.3654    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4776   -1.3021   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8845    0.1127   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5020   -2.0314    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437    2.7463   -0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193   -2.7113    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5320    2.1595    0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2634   -2.0495   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1871

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.23
10 0.3
11 -0.15
12 -0.14
13 0.71
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.57
3 -0.16
4 -0.14
5 0.03
6 0.08
7 -0.15
8 -0.15
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 1 5 6 9 12 13 rings
6 5 6 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0000074F00000002

> <PUBCHEM_MMFF94_ENERGY>
40.9932

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.25

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18408880746019331248
10465860 71 18339381720250930596
10608611 8 18339073908033983705
11132069 177 18411693305347796512
12032990 46 18411986874857629426
12932764 1 17241028994393432441
13221675 6 18408603656040757787
13380535 76 18411698772989311951
14144814 61 18409162203636850627
14325111 11 18338232781770369945
14911166 2 18410291397836259325
14993402 34 18409448072391374717
15219456 202 18270397329594593712
15536298 74 18270679887050911824
15775835 57 18114180813374484179
16945 1 18336254687147483969
18511873 20 18410854373633311267
193761 8 17905608061642508328
20201158 50 18342458131709432014
20588541 1 18410857629086841214
20645476 183 17677063428896735742
21501502 16 18266176330072280581
2334 1 18121498226307763753
23402539 116 18200864102342101901
23402655 69 18267849607241349581
23463225 33 18335416838113150930
23552423 10 18116147968356704786
23559900 14 18412826894163860196
2748010 2 18193552496067371769
528886 8 18410567388150399403
53812653 166 18411693292299344962
7364860 26 18126285478872285776
8809292 202 18261396688633802427

> <PUBCHEM_SHAPE_MULTIPOLES>
244.94
5.72
1.61
0.64
0.64
0.11
-0.01
-0.49
-0.71
-0.21
0.04
0.17
-0.03
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
536.198

> <PUBCHEM_SHAPE_VOLUME>
132.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$