81245
  -OEChem-10101916223D

 70 74  0     0  0  0  0  0  0999 V2000
    1.6879   -0.1150   -2.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3784   -0.5402   -0.4725 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4787   -3.6543    1.8897 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9323    5.3883    0.1911 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668    0.0717   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104   -0.1505   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491   -0.9517   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244    1.5326   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159   -1.3428   -1.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177   -1.4913   -1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760    0.8807   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727   -0.4430   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7255   -1.3201    1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596    1.7647    0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2788   -1.4019   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    2.4679   -1.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545    0.7346   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0610   -2.3910   -1.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8233   -2.6836   -1.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.7305    1.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5190    4.0708   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128   -2.2331    1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    3.0678    0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659   -2.3149   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627    3.7709   -1.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792   -3.5688   -2.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577   -3.7147   -2.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2738    0.0166    0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731   -4.5704    2.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9106   -3.7088    1.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3152    5.6676    0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9822    6.4818    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5897    0.3015    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8559    0.2893    1.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4797    0.8540    0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7458    0.8417    2.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0578    1.1240    2.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5705    1.8160    0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238   -0.9377    1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793    1.0430    1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262   -1.0890   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096    2.2581   -2.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227    1.5665    0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088   -2.3614   -1.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9079   -0.0832   -2.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8938   -2.8513   -1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931   -2.5259    2.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0900    3.2888    1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9674   -2.6878   -0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417    4.5410   -2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851   -4.3715   -2.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8379   -1.0160   -1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5377   -4.6326   -2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359   -5.4173    3.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395   -4.9910    2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -4.0679    3.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1430   -4.2659    0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4178   -4.2123    2.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3445   -2.7049    1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5549    6.7264    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5167    5.4179    1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9963    5.0898   -0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352    6.8195   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124    6.1787    0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3305    7.3366    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9319    0.0968   -0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8480    0.0573    2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5012    1.0737    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4193    1.0468    3.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7511    1.5528    3.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 45  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  2 52  1  0  0  0  0
  3 20  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 21  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 13  2  0  0  0  0
  7 15  1  0  0  0  0
  8 14  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  2  0  0  0  0
 10 12  1  0  0  0  0
 10 19  2  0  0  0  0
 11 17  1  0  0  0  0
 11 38  1  0  0  0  0
 12 17  2  0  0  0  0
 13 22  1  0  0  0  0
 13 39  1  0  0  0  0
 14 23  1  0  0  0  0
 14 40  1  0  0  0  0
 15 24  2  0  0  0  0
 15 41  1  0  0  0  0
 16 25  2  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 26  1  0  0  0  0
 18 44  1  0  0  0  0
 19 27  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 27  2  0  0  0  0
 26 51  1  0  0  0  0
 27 53  1  0  0  0  0
 28 33  2  0  0  0  0
 28 34  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 33 35  1  0  0  0  0
 33 66  1  0  0  0  0
 34 36  2  0  0  0  0
 34 67  1  0  0  0  0
 35 37  2  0  0  0  0
 35 68  1  0  0  0  0
 36 37  1  0  0  0  0
 36 69  1  0  0  0  0
 37 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
81245

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
56
1 -0.68
11 -0.15
12 0.1
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.6
20 0.1
21 0.1
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.1
29 0.37
3 -0.84
30 0.37
31 0.37
32 0.37
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 0.15
39 0.15
4 -0.84
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.4
46 0.15
47 0.15
48 0.15
49 0.15
5 0.71
50 0.15
51 0.15
52 0.4
53 0.15
6 -0.14
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.14
70 0.15
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 cation
1 2 donor
1 3 cation
1 4 cation
6 28 33 34 35 36 37 rings
6 6 9 10 11 12 17 rings
6 7 13 15 20 22 24 rings
6 8 14 16 21 23 25 rings
6 9 10 18 19 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00013D5D00000001

> <PUBCHEM_MMFF94_ENERGY>
197.3592

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.849

> <PUBCHEM_SHAPE_FINGERPRINT>
10985338 8 17560246958575563852
11049842 53 17561093513498426831
11377469 6 17535189948205621030
11399510 152 17897474846327758833
12107183 9 18271241737630141228
12128747 34 17097202832749107903
12422481 6 17982451499643527695
12788726 201 18047470029173285718
13140716 1 18342742953067261271
13383668 362 18268980046327399955
13540713 5 18128806616227398671
13782708 43 16660648402076753459
14790565 3 18058187149434696485
14950920 106 18262539026239947251
14955137 171 18339091375724200446
15684970 41 17897697986526204010
16992787 43 18260556632629422052
17980427 23 17703206478152032214
19301679 30 17904761077197802746
19302320 297 18197798613482508249
19304152 47 17899700356240883805
19319366 153 18122627420776555313
20642791 268 18198321018479618714
21033648 29 17343775998351889203
21033650 10 17405168694604675356
21639891 77 17900249810837108668
21796203 349 18263661588245635210
21987483 16 18190752024080540931
23559900 14 17489038127052245743
244849 19 17458888384953766869
3380486 145 17904722714928806902
3552219 110 17969795073310384270
376196 1 17626396971158912916
4058900 60 17976819010558810492
4409770 3 17616222825294951150
6058803 2 18127395968230859583
6086070 43 18191288409085671117
6371009 1 18059293159368713729
86090 222 16733273356888467363
9896288 288 17764313138214601350
9981440 41 17468462064340319922

> <PUBCHEM_SHAPE_MULTIPOLES>
740.63
13.45
7.92
2.5
25.6
10.88
-0.7
-0.48
-11.63
-16.67
-1.07
0.68
-2.63
-5.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
1640.563

> <PUBCHEM_SHAPE_VOLUME>
396.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$