60167931
  -OEChem-04232418273D

 57 61  0     0  0  0  0  0  0999 V2000
   -4.6806   -0.0371    2.1068 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9958   -1.4002    2.0219 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9401   -2.1189    2.6783 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2383   -0.2169    0.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4517   -0.5472    0.0428 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2385    0.6453   -0.2783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637   -0.1528   -0.5025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8357    1.3616   -0.4075 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0429    0.2700    1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871   -0.7124   -1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4615   -0.2077    1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6932   -1.1370   -0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0581   -0.5773   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4450   -0.1453   -1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2811   -1.0379    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2781   -0.6350   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800   -0.6669   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552   -0.1742   -1.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8912   -1.0669    0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1537    0.9069   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067    2.2151   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9982    2.3977   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730    0.1428   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1761   -0.9615   -0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407    3.3059    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6925   -1.6679    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895    3.6932   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5332   -1.3213   -2.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588    4.5897    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347    4.7832    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5661   -2.7343    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3324   -1.3108    1.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4068   -2.3877   -2.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9233   -3.0942   -1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    1.3152    0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4612    0.2253    2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8735   -1.4726   -1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3405    0.2422   -1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9464    0.4698    2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4630   -1.2108    1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6963   -2.1458   -0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3495   -1.1488   -1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0178    0.2328   -2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7407   -1.3907    1.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148   -1.0940   -1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612   -1.3403    0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880    0.1675   -2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984   -1.4291    1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813    1.2859    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393    3.2017    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5626    3.8715   -0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1400   -0.7815   -2.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934    5.4355    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0475    5.7822    0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9818   -3.3001    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6850   -2.6680   -3.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6035   -3.9244   -1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 32  1  0  0  0  0
  3 32  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  6 49  1  0  0  0  0
  7 20  2  0  0  0  0
  7 23  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 43  1  0  0  0  0
 15 19  2  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  2  0  0  0  0
 22 27  2  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 50  1  0  0  0  0
 26 31  2  0  0  0  0
 26 32  1  0  0  0  0
 27 30  1  0  0  0  0
 27 51  1  0  0  0  0
 28 33  1  0  0  0  0
 28 52  1  0  0  0  0
 29 30  2  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 34  1  0  0  0  0
 31 55  1  0  0  0  0
 33 34  2  0  0  0  0
 33 56  1  0  0  0  0
 34 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167931

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
21
51
25
61
34
16
36
58
55
44
42
32
7
24
5
28
17
50
41
54
47
10
13
12
53
35
3
59
38
49
37
11
26
14
63
22
4
29
43
20
18
48
19
60
57
23
6
31
2
56
27
46
9
8
30
52
15
39
45
62
40

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.34
10 0.37
11 0.28
12 0.28
13 0.1
14 -0.15
15 -0.15
16 -0.14
17 0.51
18 -0.15
19 -0.15
2 -0.34
20 0.41
22 0.31
23 0.62
25 -0.15
26 -0.14
27 -0.15
28 -0.15
29 -0.15
3 -0.34
30 -0.15
31 -0.15
32 1.16
33 -0.15
34 -0.15
4 -0.56
43 0.15
44 0.15
47 0.15
48 0.15
49 0.4
5 -0.84
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
6 -0.87
7 -0.62
8 -0.62
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 4 acceptor
1 5 cation
1 6 donor
3 6 7 20 cation
3 7 8 23 cation
6 13 14 15 16 18 19 rings
6 21 22 25 27 29 30 rings
6 24 26 28 31 33 34 rings
6 4 5 9 10 11 12 rings
6 7 8 20 21 22 23 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>
3

> <PUBCHEM_CONFORMER_ID>
039616FB00000001

> <PUBCHEM_MMFF94_ENERGY>
118.9374

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.921

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18196932167911832974
10411042 1 18340764970514107221
11101153 10 18337111267384463188
11135926 11 17168141217468984955
11273773 118 12175627282297886562
11315181 36 17530687619265324070
11445158 3 16486683792019270000
12218070 45 17274254101302915431
13560911 23 18187919557124958056
13631057 29 18334572442946966674
13782708 43 18059576837600707966
14068700 675 18335416906637559973
14118638 360 18261387816001878746
14512766 119 18266458690704636348
14659021 117 18409726266598757203
14844126 61 18411138009595932113
14849402 71 16342851205018630706
14856354 85 18340770433143607846
15183329 4 14851873777472831614
15419008 47 18060131064153434096
1577012 14 17895478025879218740
15876981 60 18335987493006339229
17686467 74 18341042021632733432
18927931 339 18411421696095633351
19427546 20 18336541612586042861
20101258 96 18412545423076565033
20721686 56 18337667641616054840
20771845 65 17844806100573836875
21796203 349 18048909517199880643
21927370 108 18338525230942481699
2747138 104 18411415155129460346
3418910 222 18262252100993000948
4015057 19 14129357224692314382
4073 2 18264493884641530462
469060 322 18272656770582704271
49967989 163 18041009448797893506
5104073 3 18189614935282128018
5109719 28 18200586013092299144
5372103 7 14187911562744529427
57527295 17 17969477400491896559
5969126 39 18412539924979914549
6673363 416 18340495547675474548
6700243 42 17772500990985452932
70634741 139 16733276758381037586
9953998 17 17775008990066994251

> <PUBCHEM_SHAPE_MULTIPOLES>
652.09
22.64
4.43
1.71
56.8
6.87
0.62
-15.61
0.94
-10.62
-0.33
-1.81
-1.35
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1442.78

> <PUBCHEM_SHAPE_VOLUME>
349.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$