60655294
  -OEChem-04192420043D

 40 41  0     0  0  0  0  0  0999 V2000
    0.2081    1.8777   -0.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5824   -0.2310    1.5619 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7306   -2.5529   -1.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9035   -0.3462   -0.0397 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3151   -0.1942   -0.1114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449   -0.1294   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    0.6547   -1.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495   -0.4280    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3783   -0.0592   -1.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0036   -1.1197    0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215    0.6510   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1639    0.0223    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697    0.1730    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0473    0.7788   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636   -0.7978    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054    1.5257    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9933   -0.4157    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332   -2.2541    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3351    1.9079    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3290    0.9372    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285   -1.0778   -0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194    0.7960   -2.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973    1.6569   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738    0.5070    1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9716   -1.0586    1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2681   -1.0201   -1.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0692    0.5459   -1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4418   -1.2686    1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855   -2.1092    0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336   -1.1940   -0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2349    0.1800   -1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5853    1.7333   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0097    0.9865   -0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983    2.3379    0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7804   -1.1586    0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2285   -2.8770    0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463   -2.5227    0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5980    2.9610    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3643    1.2348    0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126   -3.5005   -1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 18  1  0  0  0  0
  3 40  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60655294

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
27
24
6
13
14
22
16
36
35
20
8
30
17
15
45
44
40
28
41
7
12
43
9
31
19
34
23
42
21
33
3
18
37
5
29
2
10
25
26
39
32
38
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 0.3
11 0.57
12 0.57
13 0.12
14 0.06
15 -0.14
16 -0.15
17 -0.15
18 0.42
19 -0.15
2 -0.57
20 -0.15
3 -0.68
30 0.37
34 0.15
35 0.15
38 0.15
39 0.15
4 -0.66
40 0.4
5 -0.55
6 0.06
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 5 donor
6 13 15 16 17 19 20 rings
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
039D86BE00000001

> <PUBCHEM_MMFF94_ENERGY>
50.913

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.524

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 12031796880581597166
10912923 1 17775562053031885447
11089746 13 16988558030553940361
114674 6 18262242106145128138
12107183 9 17482003237051755827
12236239 1 17346598581822630887
12596602 18 16988556961259986306
12616971 3 18201709661549846950
13533116 47 18060420175001851627
13583140 156 17917149532716248043
13675066 3 18113902675998682749
13955234 65 18413100655174014674
14251764 18 18202567298358498289
14252887 29 18333453136068072650
14341114 176 18335706048099264180
14386348 63 18113339708311777266
146900 427 18272645796904138608
15375358 24 18187361047634366434
15635459 17 18334579010464035594
17844677 252 18408325458440975493
1813 80 16805327690781966125
18785283 64 17678746862634746693
19141452 34 18261113015039991875
200 152 18201432592819262936
20279233 1 18113337513973755642
20567600 347 16153421723445944786
20645477 56 18113893884031881397
20645477 70 18412259511219055918
21033650 10 15359104738105783934
21267235 1 18410576146485391102
21279426 13 18117272558952864629
21623969 137 18335424577512505571
22224240 67 18272641390557602794
23402539 116 18114455739048171703
23557571 272 17313099718273141396
23559900 14 18260544558827707736
239999 70 18113338609427780058
26918003 58 18408884053080832672
300161 21 17775278378588664607
33824 294 18408882928401054018
3545911 37 18333449854860881404
42630746 31 18343582936942965718
5104073 3 18264477409046860912
5283173 99 18114734920043647037
5374978 207 18334571348221059784
542803 24 17489871552576335137
59755656 215 18335423439694214718
7495541 125 13695878051144413141
8272917 22 18273216383135247830
9709674 26 18336542716698144478
9995097 60 18334853905265784845

> <PUBCHEM_SHAPE_MULTIPOLES>
384.02
13.72
1.83
1.07
8.18
0.52
-0.06
-1.23
2.36
-2.61
-0.21
1.13
0.16
1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
798.428

> <PUBCHEM_SHAPE_VOLUME>
216.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$