51361505
  -OEChem-05072408103D

 39 43  0     1  0  0  0  0  0999 V2000
   -3.2473   -0.7580    1.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095   -0.6979   -0.1658 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6946    0.8835   -1.2762 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1415    0.1803    0.7584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7903   -2.9219    0.5211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035    0.3663   -0.9132 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5164    1.5852   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940    0.4641   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5299    1.2605    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726   -0.1778    0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767    2.8875   -1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643   -2.0463   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243    2.1965    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657    0.8694   -0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4940    0.4270    0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672    3.8544   -0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2819    3.5114    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -2.4053   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1780    1.1957   -0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    0.2964    1.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435    1.0599    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8015    0.6185    1.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626   -3.7494   -1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185   -4.2196    0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604   -4.6803   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907    0.1540   -1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964    3.1591   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5921    1.1565   -2.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2115    1.9280    1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753    4.8836   -0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9640    4.2786    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719   -1.7327   -1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4410    1.5380   -1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2213   -0.0460    2.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1797    1.3028   -0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5741    0.5229    2.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913   -4.0737   -1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144   -4.9052    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055   -5.7335   -0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4  8  2  0  0  0  0
  4 15  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 12 18  2  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  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 23  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  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  2  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51361505

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
8
6
10
13
5
9
11
3
4
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.57
10 0.54
11 -0.15
12 0.43
13 -0.15
14 -0.15
15 0.23
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.48
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.16
25 -0.15
27 0.15
28 0.27
29 0.15
3 0.03
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 -0.57
5 -0.62
6 0.62
7 -0.14
8 0.01
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
030FB6E100000001

> <PUBCHEM_MMFF94_ENERGY>
70.2318

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.87

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18200894893121311945
10930396 42 17694462190977707440
1100329 8 17977394064099083771
11049842 53 18119554058523262100
11112241 14 17199068208211694842
11582403 64 16625974211903935656
12160290 23 18201434843424285358
12173636 292 18411412882601565980
12549972 3 17179153728960568425
12553582 1 17761774366167065086
12788726 201 18045508766184087970
13004483 165 18050277369272058411
13140716 1 18050566549356567138
133893 2 17474915789367562295
13540713 4 17611199156937336469
13681431 1 17120010954950774615
138480 1 17185596815026373406
14849402 71 17043743313943345153
14856354 85 16733277759646351520
15042514 8 18265338493580230787
15230672 131 18264778654428422110
18785283 64 17904487298532428145
20028762 73 18272092755814822031
20101258 96 17905617953363855712
20600515 1 17911536598607157887
21033648 29 18200580433218177152
21120745 212 17977674434878945828
21650355 55 18194962082948870215
21731228 192 18338510829183914864
21796203 349 17035316085966256378
22149856 69 17904230065686954785
22182313 1 17391646484542999773
23366157 5 17830736448314282079
23419403 2 16466677800310820068
23559900 14 17540268544842279645
23598288 3 18043261342562145878
23728640 28 18408880771667958682
283562 15 18342165675229202893
3091708 16 9413643082471771526
3298306 158 18126009261030381038
5265222 85 18339381720799790910
532947 4 17836641925304529510
5385378 56 17981611459437129409
57124632 79 17978790112547280969
6086070 43 16318645022536956613
79837 15 18410293583990697154
81228 2 18055059123898068255
90316 7 18051415363743704331
9862522 239 18337383864209416320
9981440 41 18337948966237209961

> <PUBCHEM_SHAPE_MULTIPOLES>
488.69
7.21
5.66
1.27
8.14
7
-0.15
-7.66
-2.42
-4.56
0.93
0.59
-0.13
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
1117.84

> <PUBCHEM_SHAPE_VOLUME>
252.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$