5284603
  -OEChem-04242404073D

 44 48  0     1  0  0  0  0  0999 V2000
   -1.5733    1.1048   -1.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706    1.4889   -0.2605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839    3.2947    0.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9470   -0.4470   -0.5476 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9881   -1.2626   -0.4685 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.6891    0.5030   -0.6438 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8193    0.7378    0.3692 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3704   -0.6783    0.7505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2549    1.6729   -0.9650 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2628   -0.1639   -1.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3385   -0.3970   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3513    1.5806    1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771   -1.5832    1.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651   -1.4385   -1.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091   -1.4152    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455    2.9029    1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374    2.6614    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976   -0.0407   -0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561   -2.4759   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2189   -2.1586    1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7035   -0.7697   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5027   -1.8471    0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0287   -1.2690   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853   -0.5354    1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806    2.2435   -1.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9153    0.5465   -2.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665   -0.4231   -2.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    1.8052    2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175    1.0451    2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288   -1.3083    2.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599   -2.6400    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755   -2.2707   -1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6321   -1.7106   -2.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4703    3.5322    0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986    3.4647    1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4730    2.2073   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3562   -2.7360   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1243   -3.3374    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4628   -2.3246    0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1062   -2.9713    1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124   -2.4747    1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9148   -2.3020   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9433   -0.8749   -0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1555   -1.2086    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 36  1  0  0  0  0
  3 17  2  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  9 17  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 18 21  2  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5284603

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
11 -0.14
13 0.14
14 0.27
15 -0.14
16 0.06
17 0.45
18 0.08
19 0.27
2 -0.68
20 -0.15
21 0.08
22 -0.15
23 0.28
3 -0.57
36 0.4
4 -0.36
40 0.15
41 0.15
5 -0.81
6 0.14
7 0.28
8 0.27
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 cation
5 1 6 9 11 18 rings
6 11 15 18 20 21 22 rings
6 5 6 7 8 10 14 rings
6 6 7 8 11 13 15 rings
6 6 7 9 12 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0050A2FB00000001

> <PUBCHEM_MMFF94_ENERGY>
91.5725

> <PUBCHEM_FEATURE_SELFOVERLAP>
57.898

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18191310373052524467
10863032 1 18337115682267217642
10948715 1 17550945231669551808
1100329 8 17255672002721700139
12011746 2 18266457787832361300
12788726 201 18267040370165669222
13134695 92 18343300413709222821
13140716 1 18194104244836198009
14787075 74 18262229036463745542
14866123 147 17905893574300557835
16752209 62 17968937475024315871
16945 1 17755284687551077500
19591789 44 16969709888961585939
20510252 161 18335978653973523618
20511035 2 17325769674074981244
20600515 1 17822841086890152092
20691752 17 17749107777487319545
20905425 154 18412542132688199476
2334 1 18334844031209707245
23419403 2 18193246716082100484
23493267 7 15936415511729328307
23557571 272 18198909111256266310
23558518 356 18338242544263143436
23559900 14 18187652453108059814
2748010 2 17897726698208204467
3060560 45 17702673305164461636
463206 1 18410856534114008263
484985 159 15545207964085275382
495365 180 17842549923455474985
7364860 26 18195810901746558091
81228 2 18195265328998694848

> <PUBCHEM_SHAPE_MULTIPOLES>
444.87
5.4
3.22
1.47
4.81
2.01
0.14
-3.79
0.7
-0.6
-0.9
-0.56
-0.11
0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
1005.441

> <PUBCHEM_SHAPE_VOLUME>
231.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$