44259
  -OEChem-04242409043D

 61 68  0     1  0  0  0  0  0999 V2000
    1.0062   -1.8861    1.7744 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309   -1.5858   -0.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5061    2.5010   -0.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026    0.0691    0.5964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290   -1.5419    0.5465 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3058   -1.8286   -1.9654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7953    4.0928   -0.5013 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824   -1.2137    1.1146 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7349   -2.1610    0.0680 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0507   -2.5145    0.9512 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7605   -2.7709   -0.9444 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6047   -3.3962   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3307    0.5719    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740   -0.1904    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351    1.9766    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0915    0.5595    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3817    1.2164    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -1.0045    2.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2895   -1.8040    0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405    2.3465    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448    2.6868   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052    1.9314   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0018   -0.5916    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3534    4.1195   -0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7832    1.3913    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349    2.8214   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452    3.6067   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608   -3.0445    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4035   -0.6918   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4400   -2.4902   -2.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278   -2.5558   -1.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3387    2.6486    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5302    3.7487   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3406   -3.0893    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0555   -1.9274   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1308   -3.0065    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4831   -3.1853    1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594   -3.5980   -1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945   -3.7882   -0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0222   -4.2885    0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651   -0.2560    3.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641   -1.9330    2.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -0.7058    2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149   -1.4391   -2.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796    4.7768    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9221    4.4609   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4659    0.5629    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5270    4.4820   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186   -3.9686    0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3569    4.9164   -0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0039    0.1902   -0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115   -1.8294   -3.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655   -2.6637   -2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630   -3.4285   -3.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6803   -3.4912   -0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5151   -2.1423   -1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346   -2.7380   -2.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4195    2.7586   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9715    4.7215   -0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8566   -4.0450    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1304   -1.9734   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 31  1  0  0  0  0
  3 26  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 30  1  0  0  0  0
  6 44  1  0  0  0  0
  7 24  1  0  0  0  0
  7 26  1  0  0  0  0
  7 50  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 20  1  0  0  0  0
 17 25  2  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 23  1  0  0  0  0
 19 28  2  0  0  0  0
 20 27  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 26  1  0  0  0  0
 23 29  2  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 32  1  0  0  0  0
 25 47  1  0  0  0  0
 27 33  1  0  0  0  0
 27 48  1  0  0  0  0
 28 34  1  0  0  0  0
 28 49  1  0  0  0  0
 29 35  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 33  2  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
 34 35  2  0  0  0  0
 34 60  1  0  0  0  0
 35 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44259

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.56
10 0.54
11 0.27
13 -0.05
14 -0.05
15 -0.01
16 -0.01
17 -0.15
19 -0.15
2 -0.56
21 -0.14
22 0.09
24 0.44
25 -0.15
26 0.54
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 0.27
31 0.28
32 -0.15
33 -0.15
34 -0.15
35 -0.15
4 -0.04
44 0.36
47 0.15
48 0.15
49 0.15
5 -0.04
50 0.37
51 0.15
58 0.15
59 0.15
6 -0.9
60 0.15
61 0.15
7 -0.73
8 0.54
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 cation
1 6 cation
1 6 donor
1 7 donor
5 4 13 15 17 20 rings
5 5 14 16 19 23 rings
5 7 21 22 24 26 rings
6 1 8 9 10 11 12 rings
6 13 14 15 16 21 22 rings
6 17 20 25 27 32 33 rings
6 19 23 28 29 34 35 rings
7 1 4 5 8 10 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000ACE300000001

> <PUBCHEM_MMFF94_ENERGY>
150.9392

> <PUBCHEM_FEATURE_SELFOVERLAP>
82.321

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18192977430048242449
10675989 125 18116975734058352527
10967382 1 17975693110535527313
1100329 8 18192425269095107121
11513181 2 18272651293897898934
11578080 2 14542896738229100985
12107698 1 18410007736901088530
12553582 1 17905037054636895016
12788726 201 17973444592372846576
13140716 1 18336812109467875048
1361 2 17764589120123130663
140371 6 17912647908557978048
14223421 5 18410011048273037305
14790565 3 17976263761692916401
15081414 286 18193002732312493419
15274700 242 17472959075968393800
15324884 4 17915726605703796962
19319366 153 17246380481127501952
19591789 44 17543631284974924425
20028762 73 17189823874901015719
20600515 1 17833806301858727658
20642791 35 18335984190719319587
20764821 26 18337393738355151821
20775438 99 17981576326899534559
20905425 154 18410858784438123660
23558518 356 18260551112768570489
23559900 14 18341608157977173528
3178227 256 17833848079623619217
3298306 158 18196941195531499868
34934 24 17760644063876091504
350125 39 18336261322993730600
4280585 95 18195246608017376078
59755656 215 18264775544127527980
6823239 73 18342458084960553610
70251023 43 18410022030499619523
9709674 26 18411134719060191657

> <PUBCHEM_SHAPE_MULTIPOLES>
682.75
8.17
6.03
1.39
3.1
3.5
0.46
-0.18
0.1
-0.24
1.53
-0.97
-1.53
1.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1573.044

> <PUBCHEM_SHAPE_VOLUME>
348.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
