64310208
  -OEChem-04162418103D

 37 39  0     1  0  0  0  0  0999 V2000
    3.8120   -1.7177    1.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791    0.5730   -1.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246   -0.6255   -0.2479 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155   -2.3249   -0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5630   -1.3898    0.0367 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1530   -2.0037    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1072    0.0457   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437    0.4010   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6069   -0.3417   -0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937    1.0458    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    1.7712   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6582   -1.2706   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7509    2.3923    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    2.7536   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9612   -0.5536    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2565    0.1092    1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8814   -0.5476   -0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4722    0.7781    1.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0971    0.1211   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3925    0.7839    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4727   -2.2100   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697   -3.3683   -0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005   -1.5127   -0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257   -2.7121   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -2.1219    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412    0.7711    0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3971    2.1171   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3431   -1.6638    0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7714   -2.1273   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226   -2.6387    1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    3.1542    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1369    3.8035   -0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5469    0.1139    2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6630   -1.0591   -1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7020    1.2947    2.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8136    0.1262   -1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3390    1.3048    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 30  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64310208

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
73
13
68
51
45
54
33
17
42
72
40
14
6
29
27
57
58
62
24
21
10
69
8
50
53
28
55
25
43
32
48
64
26
2
56
65
67
9
49
63
20
30
35
61
19
71
7
66
70
16
23
4
52
44
34
36
37
31
22
5
41
12
3
59
11
15
46
60
38
18
47
39

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.68
10 -0.15
11 -0.15
12 0.2
13 -0.15
14 -0.15
15 -0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
26 0.15
27 0.15
3 -0.48
30 0.4
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
5 0.42
6 0.3
7 -0.14
8 0.12
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
6 15 16 17 18 19 20 rings
6 3 4 5 6 7 8 rings
6 7 8 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03D54BC000000001

> <PUBCHEM_MMFF94_ENERGY>
62.4772

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.47

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18188202213043081888
10411042 1 17979073787106949134
10465860 228 18341337768310677044
10498660 4 15051462561485797339
11089746 13 17703507787572857304
11370993 144 18260268512884760149
11471102 20 18411135844531365062
12107183 9 17839752461015975235
12236239 1 17775282768034756702
12390115 104 17760379073274506892
12616971 3 18202002114816244279
12633257 1 18335696126735529082
12644460 14 18334010605901680786
12670546 56 18060416915290323033
13140716 1 18334296499857102170
13533116 47 18343581850432264651
13583140 156 18263369242980588811
13675066 3 17749394775865585503
13878862 14 18337653249423538205
14386348 63 17313106349897707627
14739800 52 17417516030022248872
14790565 3 17975141147399450692
14848178 96 18198059381424585808
15375358 24 17748823033961219391
15475509 8 17914922875862536542
15527383 91 18334298630197128468
1601671 61 18334580191674968260
17818456 19 16986042180772678315
17834072 33 18343580772300560599
1813 80 17843134597443657390
19377110 9 17988932210504100499
20157964 124 18412261723469760421
20511986 3 17988628689011775489
20645477 70 18408879633480565174
20715895 44 17769665196490628985
20739085 24 18335144185126035852
21033648 29 17531237353889316653
21041028 32 18339074866128149844
21503847 285 18343311340164000430
23184049 59 18335424556137733375
23503953 91 18342731905926001003
23557571 272 16370991971763793206
23559900 14 18201442458470360038
268830 7 18411698773221193241
335352 9 18411138065604385902
341906 21 16486976167896713121
34797466 226 15123225593660415433
4409770 3 15606558398154519903
474 4 18411699928092414859
495365 180 18342449387361596418
5104073 3 18335983146715349555
543358 83 18341897393980432398
57724786 102 18261969500201718589
5895379 119 16844748429454092264
602551 16 15936982940995919401
633830 44 18272940443965096111
8272917 22 18342179959683820062
9841814 1 18261672567748206786
9971528 1 18130507423102462814

> <PUBCHEM_SHAPE_MULTIPOLES>
394.87
10.81
2.44
1.07
10.26
0.41
-0.18
2.45
-1.45
-3.68
-0.04
0.84
-0.05
-0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
854.336

> <PUBCHEM_SHAPE_VOLUME>
214.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$