24084440
  -OEChem-04252401503D

 33 35  0     1  0  0  0  0  0999 V2000
    0.3734    3.1941    0.9641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8933    1.5246    0.7430 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999   -0.9249    0.0521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2324    1.4525   -0.5446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6299    0.0416   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857    2.1085    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3151    1.5446   -1.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845   -0.2645   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850    0.2634    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948   -0.8276   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857    0.1250    0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0189    0.4342   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095   -1.2491    0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2473   -2.0137   -0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4083   -1.0578    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   -2.1278   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3782    0.1483   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8689   -1.5351    0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8032   -0.8363    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245    2.0890   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383    0.9766   -2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4143    1.1609   -2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344    2.5859   -2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5451    2.1106    1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111    0.9560    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290    1.1807   -1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8022   -1.8013    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6588   -2.8801   -0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4905   -1.1395    0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1097   -3.0566   -0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1055    0.6859   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003   -2.3007    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8614   -1.0602    0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  0  0  0  0
  3  5  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 13 18  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24084440

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
4
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 0.18
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.55
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.63
30 0.15
31 0.15
32 0.15
33 0.15
4 0.12
5 0.3
6 0.57
8 0.09
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 acceptor
6 8 12 13 17 18 19 rings
6 9 10 11 14 15 16 rings
7 2 3 4 5 6 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
5

> <PUBCHEM_CONFORMER_ID>
016F7FD800000003

> <PUBCHEM_MMFF94_ENERGY>
73.5055

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.458

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18410293571416894990
12032990 46 18410013212857459046
12236239 1 16702299065850007063
12506688 2 18410577279586572082
12553582 1 18272360963067927462
12596602 18 16415469493340206970
12760667 363 18266737970277610570
13134695 92 18343298188916436301
13140716 1 18125709335037307162
13533116 47 18269559510999558699
13544653 18 18411703157834111350
14252887 29 17989210317767456582
14386348 63 18334294262257989155
14790565 3 17762900266084756088
14866123 147 17620479000040223067
15238133 3 18197801946081275489
15375462 478 17418095403629721073
15501101 241 18337106860246227188
15848700 24 18410288099428106374
15848702 151 18131072597643234687
16945 1 18270956963690831020
17349148 13 16486970739400819029
17357779 13 18335689516849049317
17804303 29 18333450958756991343
1813 80 17894355462138838876
18785283 64 18119809363652879432
19141452 34 18411702110579931519
200 152 17988637502479741559
20645477 70 18337944701170803415
21029758 11 18412260610582626697
21041028 32 18343027674796504929
21250096 35 18411981342971517635
21267235 1 18341338812130525118
21296965 67 18341612581603227104
221490 88 18265055915007921875
2215653 11 18335412461979313543
23175994 123 18412829066758071877
23184049 59 18131351912103585479
23402539 116 17967246486407644382
23419403 2 18264466486507345964
23557571 272 18267308625607608910
23559900 14 18115020789014364302
2748010 2 18269255895049614612
2871803 45 18262518087731527054
474 4 16341421839564976626
5104073 3 18199179582579298546
6443956 14 18410858763058382137
7364860 26 18267588090138717409
81228 2 18048050570441663636
9709674 26 18116997891494342115

> <PUBCHEM_SHAPE_MULTIPOLES>
375.18
8.34
2.47
1.09
3.66
1.13
0.26
-4.96
-0.33
-1.16
-0.33
0.2
0.43
1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
821.471

> <PUBCHEM_SHAPE_VOLUME>
200.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$