60187946
  -OEChem-05042401043D

 72 76  0     1  0  0  0  0  0999 V2000
   -3.7553    4.2579    0.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560    4.2559   -1.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3322   -4.8327   -0.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501   -2.7080   -1.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1251   -0.8781    1.4728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721    2.6716    0.3180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -0.0056   -0.6561 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793    4.1468    0.2382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504    0.5190    1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -0.2763    2.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883    0.2053    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042   -0.0961    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914    2.0015    1.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5831    0.7571   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994    2.2436   -0.2004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1597   -1.4284    0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -0.7210    2.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3428   -1.3391   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6319    2.9386    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5137    3.7308   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165   -2.7105    0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5229   -1.2503    1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6598    0.4854   -1.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0945   -2.4617   -0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598   -3.8407    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6314   -3.7162   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3009   -0.3651    0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286   -2.6253    0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747    5.2153   -0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2848   -0.8549   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125   -3.1152    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    4.7080   -1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4907   -2.2299   -0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5243   -4.6388   -1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    3.7037   -0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2091   -1.7471   -2.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136   -0.9946    2.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723    0.3549    3.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5946    1.0447    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8031   -0.1365   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732    2.1034    2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022    2.4524    1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5440    2.5259   -1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987    0.3145    2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5286   -1.2936    2.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470    2.9864    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5968    2.4458    0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8074   -2.8454    1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7782   -0.1737   -2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4469    1.4902   -1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5685    0.4862   -0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9994   -2.3090   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1090   -4.8243    0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    3.6914    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4772    4.6844    0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1542    0.7082    0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1286   -3.3251    1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9780    5.7147    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8151    5.9478   -0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531   -0.1119   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8680   -4.1873    0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9879    4.2395   -2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642    5.5606   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9539   -5.6291   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3123   -4.1975   -2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2716   -4.0678   -0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9871    4.1280    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570    2.7919   -0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2264    3.4202   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9250   -2.3020   -2.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7924   -1.1023   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5767   -1.1725   -2.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 55  1  0  0  0  0
  2 20  2  0  0  0  0
  3 26  1  0  0  0  0
  3 34  1  0  0  0  0
  4 33  1  0  0  0  0
  4 36  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  7 23  1  0  0  0  0
  8 20  1  0  0  0  0
  8 29  1  0  0  0  0
  8 54  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  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 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 15 19  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 24  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 21 25  2  0  0  0  0
 21 48  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 26  2  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 25 53  1  0  0  0  0
 27 30  1  0  0  0  0
 27 56  1  0  0  0  0
 28 31  2  0  0  0  0
 28 57  1  0  0  0  0
 29 32  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 33  2  0  0  0  0
 30 60  1  0  0  0  0
 31 33  1  0  0  0  0
 31 61  1  0  0  0  0
 32 35  1  0  0  0  0
 32 62  1  0  0  0  0
 32 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
 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
 35 69  1  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60187946

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
13
23
19
18
9
21
12
24
8
6
22
11
15
4
20
14
10
3
16
7
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.68
10 0.21
11 0.21
12 -0.16
13 0.3
14 -0.33
15 0.48
17 0.41
18 -0.15
19 0.28
2 -0.57
20 0.69
21 -0.15
22 -0.14
23 0.26
24 -0.15
25 -0.15
26 0.08
27 -0.15
28 -0.15
29 0.3
3 -0.36
30 -0.15
31 -0.15
33 0.08
34 0.28
36 0.28
4 -0.36
48 0.15
5 -0.69
52 0.15
53 0.15
54 0.37
55 0.4
56 0.15
57 0.15
6 -0.66
60 0.15
61 0.15
7 0.05
8 -0.73
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 35 hydrophobe
1 4 acceptor
1 5 cation
1 7 cation
1 8 donor
4 5 9 10 11 rings
5 7 12 14 16 18 rings
6 16 18 21 24 25 26 rings
6 22 27 28 30 31 33 rings
6 6 9 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0396652A00000001

> <PUBCHEM_MMFF94_ENERGY>
108.5861

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.23

> <PUBCHEM_SHAPE_FINGERPRINT>
11093857 51 17037224344056840348
11488393 25 17903639927276012506
11578080 2 16449202570858504087
12788726 201 18116707413854267946
1361 2 17761492899816945800
13617811 41 18119230793166665907
13690498 29 18341621395356972030
13757389 114 18267873778673563381
13761468 95 17246679149079448646
13911987 19 17829599570524649413
14068700 686 18198610215966128232
14251757 5 18266742385503516786
14790565 3 18052532167490050233
14910302 57 18198891540397170746
14950920 106 10086482553807340006
15160629 131 17982461687163308775
15219462 58 17558808810420744265
15297060 5 17476075727460879624
15484559 13 17541645554127130578
15575132 122 17608654911914061765
15876981 60 18189351112562767646
15950262 2 15360496672824534405
16090146 7 17985557645788283585
17909252 39 18125436672716491488
19958102 18 17980188691580561102
20101258 96 18335433377973984771
20775438 99 17689663858200356869
21344244 246 17904763632939758896
21583282 1 17969243268591634365
21716022 299 18124043574325231380
22393880 68 18341613651873607938
23559900 14 18341317985469662096
24180151 248 18044366369697914301
255183 451 18197774621299086231
3610482 184 17824848675644583046
4280585 95 18264468694341556080
44344687 77 17762084393896643883
46194498 28 17974837668967340723
6608658 132 18043821870992775836
6700243 42 17914365449095172870
70251023 43 18193835071162898379

> <PUBCHEM_SHAPE_MULTIPOLES>
697.46
12.62
8.19
1.67
13.52
6.27
0.2
-16.06
-7.94
-2.88
-3.05
1.17
-0.45
-1.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1503.223

> <PUBCHEM_SHAPE_VOLUME>
387.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$