63563470
  -OEChem-04262403233D

 40 41  0     1  0  0  0  0  0999 V2000
   -0.9113    1.6886    0.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117   -2.3992   -1.0480 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103   -0.1497    0.6147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9946   -0.8229   -1.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001   -0.6615   -0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0158    0.2426   -1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9274   -0.3699    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3432    0.1820    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1318   -0.0048    0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7319   -0.5086    1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6755    0.4829    0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051    0.4546    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207   -0.3188   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936   -1.8071   -0.0338 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7573    1.8422    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888    0.2952   -0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2778   -2.2850    1.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9253    2.4565   -0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0410    1.6829   -0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738   -0.7685   -2.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4201   -1.8172   -1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142    0.1555   -1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1090   -1.5785   -1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6163    1.2341   -1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9331    0.1131   -1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0365   -0.6451    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8573    1.1057    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    0.1782    2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9705   -0.2859    2.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694   -1.5416    1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292   -1.1574    0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7968   -2.2088   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420    2.5138    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8778   -0.2804   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191   -1.9906    1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469   -3.3784    1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6633   -1.8762    2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678    3.5370   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514    2.1616   -1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666   -3.3643   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 14  1  0  0  0  0
  2 40  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63563470

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
38
2
30
33
44
45
36
32
43
25
46
14
21
9
24
28
23
31
4
34
8
27
10
7
13
20
29
35
42
26
15
5
40
12
37
41
16
11
18
47
3
22
6
19
39

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 0.2
11 0.57
12 0.12
13 -0.14
14 0.42
15 -0.15
16 -0.15
18 -0.15
19 -0.15
2 -0.68
28 0.15
3 -0.55
31 0.37
33 0.15
34 0.15
38 0.15
39 0.15
40 0.4
5 0.14
7 -0.28
8 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 donor
6 12 13 15 16 18 19 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
03C9E6CE00000001

> <PUBCHEM_MMFF94_ENERGY>
36.7431

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18336552698196936952
12236239 1 17918280856565405001
12553582 1 17489874864444467971
12730499 353 18041570233548967475
12788726 201 17703241628386117313
14251757 17 17530956973855128573
14576447 43 18059854021007699548
14849402 71 7997673283035347670
15183329 4 17989484105359414389
15342816 4 17131826616351536125
15375358 24 17822291335445084424
15537594 2 17917438669782940783
16752209 62 16774081778134267455
17349148 13 16845854585896934381
17818456 19 17485940635498986401
1798214 20 17989202663992966007
18186145 218 17748826315353124601
18222031 100 16128653063772671673
18915474 69 17846781840214662924
192875 21 18339355267194244778
200 152 18272938236373251432
20028762 73 16901311469632563624
20281475 54 17918274246958870187
20369508 70 17968371256685243722
20511986 3 17845922005079373485
20626108 58 17131538548884817317
20645477 56 17168146784199631265
20645477 70 18409175410830305202
21054139 6 17987228027188226590
21120745 212 15945938162657106978
221357 26 18261385629652294981
22289505 5 18186798071774218956
23402655 69 18411423937757675860
23557571 272 17096093609709463681
23559900 14 18260268568592462064
23596394 208 18186241714647876508
23598291 2 18199485267643013056
25147074 1 18269569251568739280
2838139 119 15649332081198633790
2871803 45 18408895031529132332
3004659 81 18201717332082005551
3060560 45 18338244864104120220
339767 52 17489298698417793063
4072396 5 18260818333476637832
495365 180 18336823212390793336
5161694 15 17676489440845370827
5281201 14 17967251988065253805
543358 83 18336551516722065704
573450 72 17132117918624759907
59682541 52 18267845277792502477
602551 16 15410895188500601532
603831 33 18202571695561224624
633830 44 18187077339606743873
7164475 11 18200032832981732680
7471813 234 18271522005657413648
81539 233 18115314500626688172
8272917 22 18411707577487366782
960060 61 18272086115035577533

> <PUBCHEM_SHAPE_MULTIPOLES>
374.29
11.02
2.21
1.4
8.83
0.22
-0.17
0.31
-3.3
-4.04
-0.01
1.16
0.34
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
777.227

> <PUBCHEM_SHAPE_VOLUME>
211.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$