16718576
  -OEChem-09052306113D

 66 70  0     0  0  0  0  0  0999 V2000
   -7.6956   -0.2178   -1.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9912    1.7703    0.0282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3284    1.9069   -0.0585 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6378    0.0903   -0.0232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044    0.7882   -0.0205 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4391   -0.3886    0.2648 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656   -1.1157    0.1950 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250    1.0513   -0.0802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9752    0.9009    0.8127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6687   -1.8012   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304   -2.3287    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7191   -0.2957   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5795    0.4731    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194   -1.4438    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7133   -2.2244   -1.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8561   -2.4491    0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411   -0.0636    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7665    0.6453   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8206   -1.9114    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5178    1.1510    0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -1.2789    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9440    0.9600   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5749   -1.3918   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1810    2.9643    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1797    0.4112   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    0.1988    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    0.3305   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8209   -0.5415   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5113    0.8095   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -0.4984    0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7452    1.3991   -0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0255   -0.2589    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712    1.6385   -0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4079    0.7200    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4657   -2.4089    1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1178   -3.3412    0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8692   -1.8094   -2.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6305   -1.8769   -2.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6772   -3.3150   -1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8085   -2.2755    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9483   -2.0710    1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7267   -3.5365    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036   -2.9641    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5111    1.1306    1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743    2.1459    0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5188   -1.9869   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0975   -1.5666    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9676    1.1486   -1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5862    1.7107    0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5872   -1.2789   -1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9409   -2.4003   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608    2.9132    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304    3.8423    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5693    3.0247   -0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2022   -1.5357    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204   -0.4045   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4722    0.1837    0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    2.0005   -0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7675   -1.3245    1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3970    2.0477   -1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5235    1.3820    1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3998   -0.8993    1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826    2.4721   -1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6152   -0.3106    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8166    1.4131    1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8487    0.9115   -0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  2  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5 17  2  0  0  0  0
  5 26  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 28  1  0  0  0  0
  7 19  1  0  0  0  0
  7 26  2  0  0  0  0
  8 26  1  0  0  0  0
  8 29  1  0  0  0  0
  8 58  1  0  0  0  0
  9 25  1  0  0  0  0
  9 34  1  0  0  0  0
  9 61  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  2  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 18 25  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 32  1  0  0  0  0
 30 59  1  0  0  0  0
 31 33  2  0  0  0  0
 31 60  1  0  0  0  0
 32 62  1  0  0  0  0
 33 63  1  0  0  0  0
 34 64  1  0  0  0  0
 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16718576

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
13
8
3
4
9
14
5
1
12
6
10
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.57
10 0.18
11 0.14
12 -0.18
13 -0.2
14 -0.14
17 0.36
18 0.2
19 0.16
2 0.31
20 0.37
21 0.37
22 0.27
23 0.27
24 0.26
25 0.72
26 0.72
27 0.1
28 0.27
29 0.1
3 -0.71
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 0.3
4 -0.84
43 0.15
5 -0.62
58 0.4
59 0.15
6 -0.81
60 0.15
61 0.37
62 0.15
63 0.15
7 -0.62
8 -0.6
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 3 acceptor
1 4 cation
1 5 acceptor
1 6 cation
1 8 donor
1 9 donor
3 10 15 16 hydrophobe
4 5 7 8 26 cation
5 2 3 12 13 18 rings
6 10 11 12 13 14 17 rings
6 27 29 30 31 32 33 rings
6 4 6 20 21 22 23 rings
6 5 7 14 17 19 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00FF1AF000000002

> <PUBCHEM_MMFF94_ENERGY>
113.0988

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.157

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18408603634650856492
10299344 5 18186238429541278906
10411042 1 18121780801999447203
10580692 12 18410012109868314224
10670039 82 18335696152520767193
10674148 151 18186799193456534936
11135926 11 18335414661129383991
11315181 36 18407760356777166321
11719270 70 18131071529119628878
12082328 90 18411135861674687854
12089408 11 18341894108130205292
12741549 16 16487253249697147200
12758862 11 18272085037104191056
13811026 1 18272373083412772358
13885169 127 18411136927216629284
14118638 360 16009018442386941620
14251764 46 18411138030326814184
15021287 119 17530972392819532340
15064986 266 18042696163631669274
15183329 4 17749102306062916378
15347591 1 18119534485782455800
15419008 47 17561077008303358816
15461852 350 17560796666791208150
15510794 2 17989210351900361382
1577012 14 18114453509559731882
18681886 176 18410850002079303872
19611394 137 17822871895687501825
19841028 212 18262515889542222194
21267235 1 18261395593475138138
21360443 120 17603584110727130058
21781055 127 17774162297489388115
21792961 116 17846500310073348946
21792965 169 18189058758070444823
232437 2 18412263934586691898
23559900 14 18269265932367430977
249057 3 18114183051332052788
3004659 81 18187643626881739968
335352 9 18334576845926631902
3383291 50 18115307907451846626
4017518 198 18060140947259057846
4073 2 17895198865784658962
4339292 15 16773503491375223327
44280117 145 17916298523253553159
44389302 135 18271519811958604922
44802255 64 17095787868680071759
58083652 198 15769773593505541690
59521270 166 18260544477656041261
59521660 218 16733250258048167771
59755656 520 17168142373648364707
6126387 218 18273213106322997354
67123 10 18411136940428617780
99344 41 18411981352094585654

> <PUBCHEM_SHAPE_MULTIPOLES>
653.99
32.68
2.34
0.86
48.15
0.17
0.15
0.25
-0.73
-3.01
0.1
-0.73
0.17
-0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
1419.645

> <PUBCHEM_SHAPE_VOLUME>
356.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
