45257707
  -OEChem-04252411233D

 40 42  0     0  0  0  0  0  0999 V2000
    1.0046   -2.3700   -1.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8959    2.5327    0.8669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332   -0.7578   -0.8838 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749   -0.2577   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    0.9818    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5509   -0.8305   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816    0.4470    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979   -1.2391   -0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755    1.4087    0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551    1.9649    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6126   -1.7375   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0760    0.8240    0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3042   -0.9066   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587    2.1964   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002   -1.3602    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1318   -0.0804    0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4469   -1.4406   -0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317   -0.5209    1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465    3.2217   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642    1.3858   -1.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6171   -1.5891    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018   -0.6693    1.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6445   -1.2034    1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0784   -1.3810   -1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007    2.5752    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581   -2.7420   -0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2831    1.8167    1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7218   -2.0647   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1341    0.2140    0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4392   -1.7476   -1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4596   -0.1494    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8289    2.7386   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7445    3.7610    0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101    3.9574   -1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0977    2.1201   -2.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449    0.9686   -2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7336    0.7325   -2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5065   -2.0058   -0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5205   -0.3800    2.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5548   -1.3215    1.9311 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 13  1  0  0  0  0
  3 24  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 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
 10 14  2  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 21  1  0  0  0  0
 17 30  1  0  0  0  0
 18 22  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45257707

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 0.1
14 -0.28
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.14
2 -0.57
20 0.14
21 -0.15
22 -0.15
23 -0.15
24 0.4
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.6
30 0.15
31 0.15
38 0.15
39 0.15
4 0.11
40 0.15
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 19 20 hydrophobe
6 13 17 18 21 22 23 rings
6 4 5 6 7 8 9 rings
6 6 7 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
02B293EB00000001

> <PUBCHEM_MMFF94_ENERGY>
103.4118

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.616

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18187369847943488250
10675989 125 16754644298126023732
10688039 33 18260267473233662301
1100329 8 16252789764757726384
11680986 33 18054512400494459294
11796584 16 16950560008273186907
12236239 1 17418095463996912615
12363563 72 17895485824870090907
12403259 415 18202556281662019184
12403814 3 18342455958830526519
12633257 1 18130237033293808115
13140716 1 18123750022180325338
13224815 77 18410575072163234148
13544653 18 18333734653978735943
13583140 156 17750492054226483624
14341114 328 16988296368588459539
14790565 3 17400645312068087269
15099037 37 18333732390319954812
15196674 1 18341324501678783268
16945 1 18198327632713326508
17357779 13 18334283297543677229
1813 80 17822580498581988853
200 152 17846486046297035335
20600515 1 17096360812557530389
20642791 268 17631750329822443857
20739085 24 18266750253620086069
21267235 1 18341617014917045726
221490 88 18411134715229422028
22182313 1 18129387003584154046
23175994 123 17822012068719685399
23184049 59 18271530908760679535
23559900 14 17095520763771616684
2748010 2 18271236119917952036
312423 11 17822304486930480676
3380486 145 18192988438824778221
350125 39 18412263969321528780
465052 167 18336554926931782762
5104073 3 18339632336151253424
57527295 17 17825355619382720247
59755656 520 17825378584277284021
81228 2 17968104079907790717
9709674 26 18054504712487103902

> <PUBCHEM_SHAPE_MULTIPOLES>
456.61
9.43
2.8
1.32
4.03
1.82
0.09
-4.35
2.53
-1.56
-0.45
-1.18
-0.04
1.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
1007.938

> <PUBCHEM_SHAPE_VOLUME>
243.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$