57184398
  -OEChem-04192423313D

 41 44  0     0  0  0  0  0  0999 V2000
   -6.1750   -0.1471    0.2360 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432   -2.2852    1.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6211   -0.7767   -1.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5879   -1.0959    1.2599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6223    1.2361    0.2827 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8593    1.1247   -0.4008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218   -0.0656    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3583    1.0478   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493    1.0989   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    0.1132   -0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185   -0.0242    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1001    0.2260    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7617    1.0065   -0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105   -1.1874    0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4294   -0.1163    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6696    2.1698   -0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749    2.1938   -0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0378   -0.8198   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7052   -1.2110    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4875   -1.0143   -1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612    1.3536    0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6768   -1.9474   -0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4096   -2.0426   -1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3090   -0.7069    0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288    1.4490    1.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509    0.4209    1.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3512   -0.8669    0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401    2.0658   -0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3264    1.8601   -0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150    3.0369   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336    3.0743   -1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2200   -2.0915    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209   -1.1098   -1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753    2.1789    0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3820   -2.7626   -1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457   -2.9173   -2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0457   -1.4985    0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9953    2.3254    1.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6373    0.4957    1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858   -2.9531    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5935   -0.8638   -1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 40  1  0  0  0  0
  3 41  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  2  0  0  0  0
  8 13  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  2  0  0  0  0
 11 27  1  0  0  0  0
 12 18  1  0  0  0  0
 12 21  2  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 19  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 22  1  0  0  0  0
 18 24  2  0  0  0  0
 19 32  1  0  0  0  0
 20 23  1  0  0  0  0
 20 33  1  0  0  0  0
 21 25  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  2  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 26  1  0  0  0  0
 24 37  1  0  0  0  0
 25 26  2  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57184398

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
39
34
38
15
6
37
25
27
11
4
20
24
28
19
35
12
33
3
32
26
13
14
8
18
17
36
21
31
16
7
2
9
30
10
29
23
22
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 1.49
10 0.1
11 -0.15
13 -0.15
14 0.08
15 -0.01
16 -0.15
17 -0.15
19 -0.15
2 -0.53
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.15
28 0.4
29 0.15
3 -0.68
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.45
41 0.5
5 -0.65
6 -0.6
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
4 1 3 4 5 anion
6 10 12 18 20 22 23 rings
6 12 18 21 24 25 26 rings
6 7 8 13 14 15 19 rings
6 7 8 9 11 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0368908E00000001

> <PUBCHEM_MMFF94_ENERGY>
90.3871

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.929

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18340757227141915680
11646440 116 18335993025203225801
12035758 1 18335434482250298915
12236239 1 15195566797062634356
12516196 113 18060420218072726969
12596602 18 16200153204988094855
13402501 40 18411418410472038330
13533116 47 17989491792701813162
13668630 136 14634869726113931368
13862211 1 18187086178686433675
14251752 14 16081080472740737413
14856354 85 14851612090138090635
15183329 4 15574711387616368999
15484559 13 15018564503041170851
17349148 13 16226049968704012416
1813 80 17385730200713526468
19141452 34 18342178899138303135
19377110 9 16989126443700207921
1979834 28 18202285810328158852
20403669 9 18334298660494086046
20511986 3 17632566158897482511
21130935 74 18201443553935070091
21267235 1 18113626689905864905
21623969 137 18202001019267365550
21781051 124 16588605187662601379
21792934 111 18408605851602976601
21859007 373 17604129459788417477
22122407 14 16630253596604769402
22224240 67 17988635333652976546
23557571 272 18334857182658361916
23559900 14 18262804089250437476
3004659 81 17676498254318495446
335352 9 18187366545619591573
3383291 50 18113907100063685043
3411729 13 17678185000289213812
3663271 9 17274826844118873963
4073 2 18337393841629877122
4340502 62 17632296787423130254
5104073 3 18199186192238450680
59755656 215 18040714740572964339
6004065 56 18271801393337800207
6138700 20 18113900451342994523
8988823 20 17917712413681199496

> <PUBCHEM_SHAPE_MULTIPOLES>
510.46
18.08
2.1
1.2
6.24
0.05
0
2.22
4.77
-0.67
-0.32
-0.55
0.19
2.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1133.017

> <PUBCHEM_SHAPE_VOLUME>
272.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$