66702902
  -OEChem-04192410333D

 32 34  0     0  0  0  0  0  0999 V2000
   -3.5772    1.0974    1.0051 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443    1.3160   -0.9539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7798   -0.9965   -0.4869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8674   -0.7912    1.0281 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466    1.9598    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7228    2.0054    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7767    0.5497    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191    0.7262   -0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006    0.6557    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -0.4945   -0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462    1.2818   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551   -0.4174   -1.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9987   -0.0304    1.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449   -0.1731   -0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5061   -1.0355   -1.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4888   -1.3336    1.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5349   -1.4762   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7569   -2.0564    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4291   -0.2424    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7727   -0.5448    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494    2.4277   -0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    2.5526    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934    3.0497    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507    1.5532    1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731    2.1896    0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -0.8404   -2.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917    0.5222    2.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8766    0.2668   -1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096   -1.9286   -2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6612   -1.7856    2.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7433   -2.0392   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1382   -3.0711    0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66702902

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 0.23
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.4
2 -0.36
20 0.54
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
4 -0.56
5 0.14
6 0.28
7 -0.14
8 0.08
9 0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 1 3 9 10 19 rings
6 7 13 14 16 17 18 rings
6 8 9 10 11 12 15 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>
1

> <PUBCHEM_CONFORMER_ID>
03F9CE3600000001

> <PUBCHEM_MMFF94_ENERGY>
47.133

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.519

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 8646474272341322886
10692045 39 16128103226096092126
11128504 68 11963388539861153019
11991303 11 16808408368098379741
12107183 9 18054234228242533312
12422481 6 18059023782924466137
12553582 1 18341039753942372172
12596602 18 18413108363827765609
12633257 1 16343118287443926066
12670546 177 12251900386726256706
12839892 36 17703789254022930983
13533116 47 18335704983052753169
13551218 46 18342176657144184447
13675066 3 17346596357256587340
13914758 101 18336539444597696773
14211702 104 17970354935013950235
14251758 9 18341327799823692469
14251764 30 18041561334746528050
14251764 38 13038917611559994818
14341114 176 18343305868080194898
14347424 109 18413106160546745049
14366163 111 9511465502560943821
14420673 8 17912653410558887910
14528608 73 8070026666294339595
15183329 4 13262393359070140727
15342168 16 11383823892292647728
15475509 35 18113053848168261171
15885798 251 18411698764478505116
17349148 13 17918274259801860293
17844677 252 17240202136017211541
17959699 21 10015593795783304671
1813 80 17894916213322439868
18222031 100 16298387980734638069
1979834 28 17632016360424195414
20567600 75 17821441366376649583
20645477 70 17822008731324621432
20715895 44 11383837047418902498
21150785 3 10303809836336509377
212916 134 16343703239981918351
21421861 104 18343012333590132920
21641784 216 11242238633402400151
21792934 111 17702962340386153489
2215653 11 16587739859089618235
23016692 55 15068619401150042463
23503953 91 17561077046677761044
23559900 14 16199605682884528124
25122255 55 17386300895241978011
270888 7 11959427034538671746
2838139 119 13182742490243292587
341906 21 15554447435371050400
345986 75 18270955739909989160
3472631 163 12751227117060065170
34797466 226 14707217629454395263
351380 3 18333733486006263122
3680242 22 17489602164112343305
4072396 5 17846785113586540221
465052 167 18335427867330723678
5104073 3 17916310605492104155
56633871 153 18058443210509818006
57724786 102 14764333973515938274
58807428 26 17775565333975755351
5924683 9 16629662063855132327
7097593 13 18129651032441020884
7970288 3 18115864106022613954
8509985 295 17418375813264820265
960060 61 14201398291674883672

> <PUBCHEM_SHAPE_MULTIPOLES>
399.61
13.66
1.88
1.45
9.64
0.33
-0.1
-5.92
-6.41
-1.83
-0.05
-0.55
-0.37
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
856.285

> <PUBCHEM_SHAPE_VOLUME>
221.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$