60194066
  -OEChem-04192420173D

 66 71  0     1  0  0  0  0  0999 V2000
    2.5809   -3.2198    2.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660   -2.3759    0.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1234    0.9993   -2.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428    4.6580    0.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259   -2.1750    0.3134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3402   -0.4671   -0.5070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4505    2.7339   -0.2720 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677   -0.9062   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158   -1.6475    0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614   -1.6838   -1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2563   -1.2558   -1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2464    0.6376   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625    1.4403   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747    1.0157   -0.6576 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3760    1.4465   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548   -2.9010    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6643   -3.2818   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5204   -1.1445    1.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3853   -1.1472    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077    2.7677   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4618   -0.2995    0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8701   -0.5470    1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7019   -1.5541    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3136   -4.3116   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7411   -4.2757    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7891    1.4479   -2.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7574   -4.8375   -1.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447    1.2229    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3076    3.9015   -0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7444    3.8658    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5911    2.3131    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0970    3.6141    0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3768    5.9665    0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005   -2.4338    1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059   -1.0243    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720   -1.0929   -1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9991   -2.4889   -1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176   -0.9983   -2.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650   -2.3290   -1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045    1.4665    0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1309   -2.3783   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1426   -1.8330    2.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0057    0.2987    1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8968    0.3784    0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0503    0.4828    1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3916   -0.8621    2.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1067   -2.5463    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7706   -1.2009   -0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0640   -3.9026   -2.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468   -5.0393   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982   -5.0001    1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6802   -3.8315    0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935    1.0172   -2.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813    2.5347   -2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4756   -4.3393   -1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807   -5.9196   -1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579    0.2196    0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9721    4.6061    0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378    3.6251   -0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2422    4.3554   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109    4.8573    0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458    2.1323    0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4322    1.2795   -3.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1892    6.6728    0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6361    6.1003    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763    6.2158   -0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 19  2  0  0  0  0
  3 26  1  0  0  0  0
  3 63  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 26  1  0  0  0  0
 14 40  1  0  0  0  0
 15 20  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 27  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  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
 28 31  2  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 32  2  0  0  0  0
 30 61  1  0  0  0  0
 31 32  1  0  0  0  0
 31 62  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60194066

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
10
18
29
30
25
27
34
20
19
33
22
28
5
24
13
21
8
17
23
14
16
32
3
9
6
26
2
4
12
7
11
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.57
10 0.22
11 0.3
12 -0.16
13 -0.33
14 0.48
16 0.58
17 0.05
18 -0.19
19 0.57
2 -0.57
20 -0.15
21 0.16
22 -0.2
23 -0.2
26 0.28
28 -0.15
29 0.26
3 -0.68
30 -0.15
31 -0.15
32 0.08
33 0.28
4 -0.36
42 0.1
45 0.1
46 0.1
47 0.1
48 0.1
5 -0.51
57 0.15
6 -0.66
61 0.15
62 0.15
63 0.4
7 0.05
8 0.16
9 0.22

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 7 cation
4 17 24 25 27 rings
4 5 8 9 10 rings
5 7 12 13 15 20 rings
6 15 20 28 30 31 32 rings
6 6 8 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03967D1200000001

> <PUBCHEM_MMFF94_ENERGY>
94.0256

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.008

> <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 18192704760039935668
10411042 1 18267309720592673486
1100329 8 17834672699694449820
11297750 10 18187647947460675517
11488393 25 18410567396671625591
11578080 2 17241872225317518783
11763715 3 17977690627169584310
12293681 160 17181912373258449477
12788726 201 17328571831098059814
12988421 55 17979620557280041993
13140716 1 18123468546908202520
13540713 4 18114169823212615717
13540713 5 17988076811943369319
13785724 45 18198073494591862843
14114211 80 17761227895686556612
14363568 33 18411985754103299822
14444916 359 18193846075022194996
14739800 52 17632016455071316313
14790565 3 17977386367069848525
14955137 171 18268434520876936839
15064981 194 17617118910334234742
15324884 4 17838867392699901850
15420108 30 18057325200689623183
15927050 60 18125728043593686262
19319366 153 18057044824839405337
19611394 137 18261390019198887026
20028762 73 17475803524796490127
20101258 96 18051979121425102034
20739085 24 18044662133667665845
21927370 108 18125729976255103242
22182313 1 17895463796394137255
23559900 14 18264753386022099599
24771750 20 18190753105910541996
249999 5 18339084898918357603
25223398 141 17098908123845051445
3411729 13 18271254936074593705
3418910 222 18194971747828494894
5171179 24 18335986376736081289
5265222 85 18045786947369860676
5385378 56 18339369685668313849
6673363 416 18125171434098905070
6691757 9 17549792909878915288

> <PUBCHEM_SHAPE_MULTIPOLES>
640.7
11.48
8.01
1.41
16.92
5.43
0.23
-10.09
-3.6
-16.83
-0.85
1.06
-0.54
2.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
1390.767

> <PUBCHEM_SHAPE_VOLUME>
353.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$