417608
  -OEChem-04192403453D

 40 41  0     0  0  0  0  0  0999 V2000
   -3.2216   -2.5306    0.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075   -0.0806   -0.0820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336    2.7071   -0.2419 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    0.6477   -0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1058    0.4713    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1176    1.2326   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968    0.5193   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537   -1.3928   -0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680   -0.1809    1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956    1.4677   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4178    2.5752   -0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6114   -0.8462   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983    1.1173    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5965   -1.9515   -1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4410    1.1717    1.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9104   -1.2116    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8870   -0.2433    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1790   -3.4724    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964   -0.3049   -1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031    1.2821   -1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6020   -0.1561    1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081    1.4701    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7475   -2.1097   -0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726   -1.3225   -1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8829   -0.9057    1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2757   -0.5007    0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1854    3.4491   -0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2226    3.5865   -0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145   -1.5563   -0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593    1.8704    0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827   -1.2117   -1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1923   -2.3189   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378   -2.8079   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6824    1.9581    1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5595    1.4711    2.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2720    1.1218    2.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8919   -0.5431    0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -4.4699    0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563   -3.3572    0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8361   -3.4350   -0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 15  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 12 29  1  0  0  0  0
 13 17  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
417608

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
23
21
31
15
32
26
33
8
10
25
24
29
6
22
16
4
9
27
30
18
12
28
20
19
3
14
7
2
17
11
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 -0.15
11 -0.3
12 -0.15
13 -0.15
16 0.08
17 -0.15
18 0.28
2 -0.81
27 0.15
28 0.27
29 0.15
3 0.03
30 0.15
37 0.15
4 0.18
5 0.27
6 -0.18
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 cation
1 3 cation
1 3 donor
5 3 6 7 10 11 rings
6 7 10 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
00065F4800000001

> <PUBCHEM_MMFF94_ENERGY>
36.9741

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.537

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18059559322185666520
10616163 171 18336554828321725142
11132069 177 18408602552297472697
11370993 144 17846224310689297824
11552529 35 17632013177394427750
12553582 1 18193288596244886975
12633257 1 18057893441710274978
13911882 115 18272375317286363354
13931106 250 18042104519159947141
14081887 123 18410562990351710954
14178342 30 18188479161018611616
14289901 80 17489294309298806928
15042514 8 18335714844914726227
15880784 105 17132109147679335343
17804303 29 18340215093639515292
1813 80 17530687631823204789
19141452 34 18413674617080522163
200 152 14923941215733992576
20510252 161 18270678637015319657
20693207 138 18200322013709462702
21065199 12 18273492373396438952
21650355 55 18409442613804894329
22122407 14 16200437995790159955
22943178 12 18271518698706564836
22959321 94 18259700099268532888
23366157 5 17680150973548883125
23557571 272 18411133658530148680
23559900 14 18411986823893093676
2748010 2 17975431113799967469
2838139 119 15194159302421599657
49207404 50 18131624608805167208
58807428 26 18194132811222547649
602551 16 18336547132093368698
6049 1 18272087141997218596
9709674 26 18341890784052235134

> <PUBCHEM_SHAPE_MULTIPOLES>
354.6
9.02
3.16
1.1
8.17
1.59
-0.21
3.08
-2.21
-2.29
0.26
1.44
-0.13
1.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
737.881

> <PUBCHEM_SHAPE_VOLUME>
205.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$