69115029
  -OEChem-04252423123D

 60 64  0     0  0  0  0  0  0999 V2000
    1.3315    2.1052    1.1945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0866    2.0779   -0.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7412   -0.1078    0.4812 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783   -1.5057   -1.2135 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473    0.7756   -0.7236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1603    0.7441    0.1552 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5485   -0.1593   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7845   -1.0383   -1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980    0.1771   -0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -0.9281   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210    0.4685    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456   -1.3195   -2.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531    2.1631    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5045   -0.7008   -1.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9801   -1.1031    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0331    3.5217    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466    1.6747    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952    1.2373    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1175    1.6699    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554    3.9545   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3976    3.0286   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2793   -0.9888    1.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9932   -1.3865   -0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0637    4.5347   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5915   -1.1579    2.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3055   -1.5557   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6046   -1.4414    1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5379    0.9900    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3305   -0.2746    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5459   -1.4172    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6697   -0.2343    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8539   -1.3453   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0672   -2.6086    0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6832   -2.4649   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8965   -3.7285    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2044   -3.6565    0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375    1.1332    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9256    0.4534    1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961   -2.0001   -2.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6989   -0.9177   -2.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522    0.5276   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5785    0.1777    0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5895    5.0099   -0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3931    3.4410   -0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5121   -0.7821    2.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7824   -1.4769   -1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5063    4.6703    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8422    4.2357   -0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3059    5.5108   -0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8653   -0.2241    0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8245   -1.0720    3.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0946   -1.7759   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6263   -1.5736    1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7745   -1.2002    0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1854    0.7154   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2436   -0.4253   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0640   -2.7059    1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7017   -2.4092   -0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5259   -4.6552    1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8505   -4.5280    0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 28  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 38  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 41  1  0  0  0  0
  6 19  1  0  0  0  0
  6 28  1  0  0  0  0
  6 50  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  2  0  0  0  0
 12 39  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 40  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 20  1  0  0  0  0
 16 24  1  0  0  0  0
 18 19  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 25  1  0  0  0  0
 22 45  1  0  0  0  0
 23 26  2  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  2  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 29  1  0  0  0  0
 29 31  2  0  0  0  0
 29 54  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 55  1  0  0  0  0
 32 34  1  0  0  0  0
 32 56  1  0  0  0  0
 33 35  2  0  0  0  0
 33 57  1  0  0  0  0
 34 36  2  0  0  0  0
 34 58  1  0  0  0  0
 35 36  1  0  0  0  0
 35 59  1  0  0  0  0
 36 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69115029

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
57
1 -0.57
10 0.13
11 -0.15
12 -0.15
13 0.09
14 -0.15
15 0.05
16 -0.14
17 0.54
18 -0.15
19 0.12
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.14
25 -0.15
26 -0.15
27 -0.15
28 0.62
29 -0.14
3 0.03
30 0.03
31 -0.18
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 0.15
38 0.27
39 0.15
4 -0.57
40 0.15
41 0.37
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.55
50 0.37
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.55
60 0.15
7 -0.15
8 0.23
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 donor
1 5 donor
1 6 donor
3 3 4 10 cation
5 3 4 7 8 10 rings
6 13 16 18 19 20 21 rings
6 15 22 23 25 26 27 rings
6 30 32 33 34 35 36 rings
6 7 8 9 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_CONFORMER_ID>
041E9C9500000001

> <PUBCHEM_MMFF94_ENERGY>
110.7325

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.93

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18059284354896526060
10100884 174 18334013916889820107
10411042 1 18410857677091968153
10952577 141 9151170961340230627
11146346 171 18059300852225243526
11181472 205 10952052247871201884
11297010 23 12901547948810809016
11409948 41 16009018442292042826
11409948 8 18131624609184891442
11410812 94 17023178267906236165
11411753 3 17557997134863806732
11607047 74 18118688948968426588
11672396 167 18342456002946361831
11828532 37 18117570728768518267
12013929 94 18412265017878760674
12202916 173 18410581703778342731
12522641 68 11241970391647482649
12539745 222 18040992917483965997
13530399 1 11887659707302312234
13974486 7 18337948013140208699
14202775 3 18341898429812330454
14359421 15 17967811674640706939
15274700 256 18410007742224301482
15510800 12 18413387666532101693
16990366 60 18410014364399149089
16992610 120 9439402445155713160
17686467 74 18341607110290295400
17852330 31 15984530226159672875
19303781 99 18339634651260049127
20156587 128 16081357524323223711
2026 5 18411984655362435487
20609170 85 12252479890692511062
20737093 207 17822840980719250954
21095123 293 11600003258270023683
21130935 74 17984425140522055630
212700 22 18413388735684313191
21360443 89 18334852810544691194
21585482 111 9439415610106765971
21781055 127 11599718442957945262
21792965 131 17458338599260465162
21792965 20 14634856579968793732
21867126 195 18411133675874100279
22002106 203 18271519901556299575
22899556 10 17190392902434206473
23523787 8 15140955202016986201
23524908 199 13407069280948592906
23528940 14 18334571314220537538
23569917 315 18128826240708914942
25242607 90 18343299306177281851
2835820 33 18413108355986754094
2851757 41 18336833087043255419
3430473 40 18272658909951509135
3525247 18 12028743430288923451
3986486 107 13840261486230601311
3991529 128 11600005479422061203
4339292 15 18333446543688892847
44280117 145 18336266734663579845
44575985 210 17314497125445989282
4461854 278 17418094334035640127
4760202 70 17894921728914730388
54039377 194 18408324402221353463
5718773 13 18411986893071343605
5719381 82 18407761448078979451
59682541 35 17846212233774088976

> <PUBCHEM_SHAPE_MULTIPOLES>
709.2
42.29
4.6
1.3
8.83
3.51
0.16
-57.31
-10.75
11.15
-0.58
-3.39
-0.68
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
1572.951

> <PUBCHEM_SHAPE_VOLUME>
378.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$