45257711
  -OEChem-05052414523D

 43 45  0     0  0  0  0  0  0999 V2000
    1.2104   -2.2887   -1.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050    2.4250    1.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597   -0.5900   -1.0672 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433   -0.1774   -0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965    1.0142    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715   -0.8859   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293    0.3426    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276   -1.2005   -0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611    1.3454    0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4226    2.0350    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0774   -0.7325   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7972   -1.8328   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3146    0.6301    0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639    2.3716   -0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759   -1.5445    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345   -0.3140    0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2060   -1.1697   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655   -0.4377    0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5108   -1.0174    0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4226   -1.3120   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821   -0.5801    1.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314    1.6547   -2.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4132    3.4345   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8116   -1.1697    1.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860   -1.1593   -1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937    2.5796    1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6210   -2.8003   -0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423    1.5829    1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8695   -2.2799    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3299   -0.0889    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1511   -1.4054   -2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098   -0.1452    1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2943   -1.6555   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359   -0.3598    2.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860    2.4512   -2.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088    1.2229   -2.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246    1.0484   -2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139    3.0006   -0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425    3.9028    0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2976    4.2207   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6555   -0.9855    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8970   -0.4526    2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9011   -2.1823    2.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 26  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  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 20  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45257711

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 -0.15
11 0.1
12 -0.15
13 -0.15
14 -0.28
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.14
2 -0.57
20 -0.15
21 -0.15
22 0.14
23 0.14
24 0.14
25 0.4
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.6
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 0.11
5 0.01
6 0.09
7 0.09
8 0.47
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 14 22 23 hydrophobe
6 11 17 18 19 20 21 rings
6 4 5 6 7 8 9 rings
6 6 7 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
26

> <PUBCHEM_CONFORMER_ID>
02B293EF00000001

> <PUBCHEM_MMFF94_ENERGY>
105.9415

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.616

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18260269655119435186
10688039 33 18261112980437621453
11796584 16 17022897960664887179
12236239 1 17275106166921447147
12363563 72 17968105252111816883
12403814 3 18272082803658087687
12422481 6 18271819977719442417
12553582 1 18339370746097948631
12633257 1 17917716828781031275
13140716 1 18196652015331173554
13540713 4 18126566722046954078
13544653 18 18334856142874985951
14251764 30 16443927066929004033
14341114 328 16916796213987072019
14739800 52 16270791437279020592
14790565 3 17545601613786191100
15475509 84 17846228725831984457
15527383 91 18341337764015677483
15885798 251 18261118495328266129
17357779 13 18334844035462451037
1813 80 17895202124915756637
20600515 1 17313661676316126101
20642791 268 17489316299262402361
20739085 24 18339650065001323157
21033650 10 12830599637699655478
21267235 1 18341898468503354854
21756936 100 15267335228306705394
22182313 1 18058451998059585878
23175994 123 17894911871442435653
23184049 59 18272091646779524255
23559900 14 17095800018287106772
23845131 108 17475242301868263121
2748010 2 18200300019261210308
312423 11 17968106313053447044
3380486 145 18266446789122775605
350125 39 18413387657430996728
465052 167 18336272331126772498
5104073 3 18268136579680779634
57527295 17 17825916348811584999
59755656 520 17754163194576580509
81228 2 18041569031538704493
9709674 26 17983569711384116556

> <PUBCHEM_SHAPE_MULTIPOLES>
477.19
10.52
2.79
1.43
1.05
2.32
-0.05
-6.31
4.33
-1.02
-0.5
-1.16
-0.05
1.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
1050.079

> <PUBCHEM_SHAPE_VOLUME>
256.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$