44775385
  -OEChem-05042420033D

 40 42  0     0  0  0  0  0  0999 V2000
    2.9364    1.0720    1.4975 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6401   -0.4895    0.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6531   -1.1269    1.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1579   -0.9665   -0.3512 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5058   -0.4581   -0.0052 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2198   -1.2324    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -0.8471   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277   -1.0954    0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2359   -0.3430    0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0814   -0.8476    1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717   -0.7267   -1.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5266   -2.3093   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2948   -0.6074    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4603   -0.7278    1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7504   -0.6069   -1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6841    1.9354    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220   -2.4617   -1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7665   -1.5173   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600    2.3769   -0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4302    2.1689    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815    3.0517   -1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5483    2.8437    0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2726    3.2852   -0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4351   -0.3702   -0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1603   -0.9540   -1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029   -0.9351    2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9597   -0.7241   -2.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703   -3.0410   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798   -0.7280    2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3402   -0.5166   -2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0845   -3.2939   -1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7912   -1.5909   -1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319    2.2107   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965    1.8341    2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962    3.3960   -2.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254    3.0239    0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0348    3.8098   -1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1971    0.5436   -1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3638   -1.2663   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4786   -0.2866   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  2  0  0  0  0
 11 27  1  0  0  0  0
 12 17  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44775385

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.2
10 -0.15
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 0.1
17 -0.15
18 0.16
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.28
25 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.55
5 -0.62
6 0.09
7 0.12
8 0.54
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_CONFORMER_ID>
02AB37D900000001

> <PUBCHEM_MMFF94_ENERGY>
83.9676

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17385438835023095267
104564 63 18338515223078006848
10688039 33 18261393304262707876
116883 192 18410011009671351872
12156800 1 17623890878952477813
12166972 35 17989203764010963633
12236239 1 17346598582350515363
12422481 6 18057343703519517577
12617007 42 18334016111875882116
12633257 1 17315050372550439841
13134695 92 18202001061874465448
13911987 19 18115893891631172678
146900 427 8502383252041050213
15081414 286 18338231669263609604
15210252 30 17676491627126377308
15238133 3 17459453499212184305
15420108 30 17623827417106445008
15848702 151 18202565068453099407
17357779 13 18339916031056551084
17492 54 17969524734972739404
17818456 19 17845663547396976529
1813 80 18411707547564968510
21049683 118 7852142923881640942
21285901 2 18341616958544394622
21503847 285 18335417993501343809
21641784 216 18189921741970799532
21703447 108 18192986020811860650
221357 26 18408317766417805309
22182313 1 18266437876438115780
22289505 5 18408878516867936103
23175994 123 18261401035362037431
23352939 185 18201164277859633458
23419403 2 17559086823832233112
23559900 14 18411978100972985347
238 59 17615391993239822671
3052486 1 17896869972518090976
340366 18 18272087240444129743
46194498 28 18260264196199846693
474 4 18265610060288591635
508706 21 17968645035639943677
6443956 14 18341328971948993432
70251023 43 18269559325794193050
7164475 11 17974006150856850090
7237137 82 17982192032559115030
7495541 125 17895198852024342811
81228 2 18264209102144285416
9971528 1 18343297089230377945
9981440 41 17120836095620452465

> <PUBCHEM_SHAPE_MULTIPOLES>
476.06
9.89
3.44
1.48
12.2
3.09
-0.15
-6.31
1.78
-2.92
1.12
-0.05
0.18
0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
1019.105

> <PUBCHEM_SHAPE_VOLUME>
264.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$