64370727
  -OEChem-04242422213D

 35 37  0     1  0  0  0  0  0999 V2000
   -1.2571    1.5002   -0.0182 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666    1.2361   -0.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7672    2.0754   -0.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183   -0.2682   -0.0237 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5826   -0.8966    0.8770 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691   -0.2566    0.2264 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6575   -1.2427   -0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4794   -1.6368   -1.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -1.5017   -0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5398   -0.6080    1.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487   -0.0441    1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5145    1.1443   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6971    0.0580    0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352    0.8156   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8141   -0.4769    0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0072    1.3817   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0098   -1.2274    0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1769    0.6177   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1804   -0.6701   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0380   -2.1449   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656   -0.8367   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856   -0.9400   -2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828   -2.6490   -2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518   -2.3651   -0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657   -1.4406   -1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459   -1.5789    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2307    0.1460    2.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6333   -0.6709    1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285    0.8823    1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385   -0.8542    1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1770    2.1420   -0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0119    2.3866   -1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238   -2.2345    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0951    1.0370   -1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0996   -1.2495   -0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 31  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 13  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64370727

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
71
85
43
78
84
69
73
62
51
76
57
46
10
50
80
70
37
59
36
75
66
35
7
14
44
82
60
65
68
86
54
58
72
49
28
9
18
30
38
45
23
61
3
67
8
22
47
41
42
33
56
34
25
39
77
32
48
31
64
29
2
53
24
55
16
12
11
40
81
52
26
17
6
83
21
63
79
20
27
19
4
5
74
13
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.08
11 0.45
12 0.66
13 0.2
14 0.04
15 0.23
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.65
3 -0.57
31 0.5
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.81
5 -0.57
6 0.33
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 acceptor
3 2 3 12 anion
5 1 5 13 14 15 rings
5 4 6 7 8 9 rings
6 14 15 16 17 18 19 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>
1

> <PUBCHEM_CONFORMER_ID>
03D6382700000001

> <PUBCHEM_MMFF94_ENERGY>
38.1835

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.723

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17418094338303823499
10498660 4 18114740439366324349
10646746 165 17967813825379415684
11287383 113 18409168826977502851
12236239 1 16732980908101113003
12553582 1 15410892938127512011
12616999 72 18060702792766527246
12670546 177 18411415137812376013
12670546 56 17168132421533633331
128620 24 17989487415818687757
12916748 109 17894916222165198313
13224815 77 18202006516503718347
13583140 156 17530971310228784849
14386348 63 18272652333733579879
14863182 85 16343424999706763742
15196674 1 18334011687896134305
15238133 3 11025782172782211646
15375358 24 18409449185125728843
15788980 27 18113900442236121251
15961568 22 17968099767481649180
17834072 14 18408325488526403845
18186145 218 18335428919655493297
18222031 100 13254785829384816081
200 152 17560799896828036971
20279233 1 18412267211821078435
20281475 54 17703793613340551395
20645477 70 18059580148250164726
23227448 37 18339642368614913047
23402539 116 18261103093201093535
23557571 272 18334581269342208321
23559900 14 18339924805669767190
239999 70 18342460322491133614
2871803 45 18271811176814728343
3060560 45 18130794490506238924
312423 11 17131286648683752106
34797466 226 18412831304557398269
351380 180 18259981578577160016
4325135 7 18410852209328581471
474 4 16950851421972797700
4990 188 18410009910328035513
5104073 3 18333168362535750777
5281201 14 18342183223848337525
5283173 99 18335415708748171069
58051976 378 18272937132677114286
5924683 9 10809927210122893969
633830 44 18338796719940653423
9709674 26 18410018740649258519

> <PUBCHEM_SHAPE_MULTIPOLES>
373.16
10.87
1.75
1.18
5.64
0.27
-0.07
0.57
1.32
-0.77
0.48
-0.79
-0.36
0.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
794.564

> <PUBCHEM_SHAPE_VOLUME>
210.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$