60186918
  -OEChem-04232410173D

 62 65  0     1  0  0  0  0  0999 V2000
    3.8875    2.2060    1.7416 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284    1.0889   -1.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251    0.4011    2.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8339    1.1789   -0.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932   -1.4468   -0.3504 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4901   -0.7198    1.3090 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2865    0.3794   -0.9993 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882   -0.8995    1.8842 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5167   -1.8248    0.6823 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5997    0.2475    1.2803 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4414   -0.4943    0.2450 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4216   -0.5026    2.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966   -1.4787    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4365    0.9906    2.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541   -2.6070   -0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9114    0.4167   -0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795   -1.7886   -0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933   -0.2479    1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484   -3.5387   -1.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553   -0.5965    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9389   -1.3281   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    1.1516   -1.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9382   -0.1314   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4052    2.5246   -1.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9637   -1.0568   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220    1.2343   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3487    2.4455   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2728   -0.6164   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5311    1.6747   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5565    0.7494   -0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0532    2.5888   -0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3851   -1.4096    2.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872   -2.8637    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    0.9674    0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684   -1.0207    0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042   -1.1654    3.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3611    0.5324    2.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3020    0.4049    2.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329    1.2396    3.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674   -2.2845   -1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232   -3.1628   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1764   -2.3666   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6868   -4.3910   -2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6406   -3.0460   -2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172   -3.9620   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4371   -1.5951   -1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8455   -0.2117   -0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4201    2.6603    2.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3446    1.2669   -2.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8683    0.5714   -2.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987    3.0740   -2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5177    3.1008   -1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7642   -2.1257   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4338    1.9694   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8655    1.9787    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2456    1.8688   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6637    3.4509    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0677   -1.3418   -0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6809    2.7489   -0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1234    2.7508   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5240    3.0854   -1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8111    3.0252    0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 48  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  2  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7 16  1  0  0  0  0
  7 22  1  0  0  0  0
  7 47  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  9 13  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 34  1  0  0  0  0
 11 16  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 17  2  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 19  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 17 21  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 28  1  0  0  0  0
 25 53  1  0  0  0  0
 26 29  2  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 30  2  0  0  0  0
 28 58  1  0  0  0  0
 29 30  1  0  0  0  0
 29 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
M  END
> <PUBCHEM_COMPOUND_CID>
60186918

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.68
11 0.33
12 0.3
13 -0.03
14 0.28
15 0.27
16 0.57
17 -0.15
18 0.62
2 -0.57
20 -0.01
21 -0.15
22 0.3
23 0.03
25 -0.15
26 -0.15
28 -0.15
29 -0.15
3 -0.57
30 0.08
31 0.28
4 -0.36
42 0.15
46 0.15
47 0.37
48 0.4
5 -0.81
53 0.15
54 0.15
58 0.15
59 0.15
6 -0.47
7 -0.73
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 27 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 cation
1 7 donor
5 5 8 9 10 11 rings
5 6 8 9 12 13 rings
6 23 25 26 28 29 30 rings
6 6 13 17 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0396612600000001

> <PUBCHEM_MMFF94_ENERGY>
86.2925

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.367

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 13406795553776489862
10670039 82 18059861619216855161
10673678 19 18412834598908402702
11135609 201 17603860148079726844
12035758 1 14201403777002196487
12895836 83 18339924912764206222
13540713 5 17201097880490053538
13668630 136 14764338345919284693
13782708 43 11240002230549805933
14068700 675 13542197065226670770
14341114 328 17530959185900065555
14931854 50 17489319585350038806
15082195 135 18343301427306070329
15183329 4 17489875924863488081
15475509 35 10735873950212366948
15510800 12 11095887120047970109
15961568 22 18114183029662467029
16994733 274 18187363250942189037
17492 54 17917438626701450746
21033648 29 16588037817491363243
21298829 104 18187087260676009645
21307412 95 15195289754845653973
21641784 216 17846218792311217153
21792934 111 13407063770632340855
22393880 68 17560514114062887006
23522609 53 17559414469844759825
23523766 6 17769659702900643670
23559900 14 16773795960966700234
24771293 8 17167865279369107853
25223398 141 18124320664663208718
2838139 119 18115310115412539700
3004659 81 18057599876406459071
3472631 163 17821733861611973342
34797466 226 18261959557715957679
392239 28 15430317001049307438
4066623 53 17846781802394421104
46194498 28 18266744588758722502
463206 1 13398625065168611941
5104073 3 15502376738239343985
5385378 56 16660354888596115400
563151 74 16588296224831976920
5718773 13 11384116332178609157
59682541 52 16988850492716539508

> <PUBCHEM_SHAPE_MULTIPOLES>
599.55
19.06
2.9
2.04
18.71
0.32
1.01
-19.22
-9.54
-2.52
-1.37
-2.54
-0.13
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
1284.361

> <PUBCHEM_SHAPE_VOLUME>
335.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$