65434361
  -OEChem-04232415233D

 32 33  0     0  0  0  0  0  0999 V2000
   -0.7436   -2.2887   -0.5890 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202    1.9110    0.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054    1.6330   -0.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647   -0.3060    0.0744 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442   -1.4498    0.7528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441   -0.1825   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    0.0475    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866    0.5599    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493    0.4694   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343   -1.5645   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095   -0.8704    0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108    1.3141   -0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1194   -0.0796    0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3589   -0.5219    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0671   -2.2039   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2096   -1.4614    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604    1.6625   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7344    0.7447   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0388    2.5867    0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962   -1.2440    0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177   -1.8586    0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7170    2.0781   -0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0489    0.4294    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1371   -3.2797   -0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1689   -1.9606    0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0541    2.6484   -0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7827    1.0283   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227   -1.1972    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0731   -2.3682    1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8003    3.6509    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4511    2.2646    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7638    2.4991   -0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 14  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 17  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  2  0  0  0  0
 13 23  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65434361

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.19
10 0.19
11 -0.15
12 -0.15
13 -0.15
14 0.1
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.28
2 -0.36
20 0.37
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.4
29 0.4
3 -0.57
4 -0.55
5 -0.9
6 0.09
7 0.12
8 0.08
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03E672F900000009

> <PUBCHEM_MMFF94_ENERGY>
78.0505

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.53

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18336829813866134260
10616163 171 18339927120604541798
11405975 8 18410291389605215880
12107183 9 18048876291058241026
12173636 292 18342453768254592693
12236239 1 18186802495727209259
12251169 10 18411138043290843988
12390115 104 17986974989369739985
12670546 56 18340482356637917584
13167823 11 18407759252949530666
13583140 156 17203034232034878834
13675066 3 17918270939965927478
13862211 1 18269835471259678535
14420673 8 18194404381957928098
15042514 8 18268432519981612343
15196674 1 18408885144260936436
15442244 35 18408886252246681676
17492 89 18410014355572604058
17804303 29 18271809076828538339
17844677 252 18341339958907716808
1813 80 17240487983534042334
18186145 218 16805316730120378218
19050596 39 18408321094864459200
19422 9 18334576871237531964
200 152 18336824290015939151
20281475 54 18335416889784523340
20510252 161 18201728361906077393
21065198 48 18408323302456712668
21065198 57 18413106169384300256
21267235 1 18335991938497546938
2306618 200 18060147548332575699
23402539 116 18272081726095822997
23503953 91 18410288078217176576
23557571 272 18130520690129826844
23559900 14 18270674384928916904
312423 11 18114190760640009212
335352 9 18266177240795271260
4214541 1 18410573972382827672
474 4 17460318986999838564
5104073 3 18408601466129722496
559249 180 18337104558344417994
573450 72 18410288107965163642
633830 44 16588026801348927276
77779 3 18410013256070713720
9709674 26 18411426124123123286

> <PUBCHEM_SHAPE_MULTIPOLES>
362.04
10.72
2.43
0.74
7.04
0.33
0.01
-0.22
1.8
-2.13
0.03
0.11
0.04
-1.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
782.213

> <PUBCHEM_SHAPE_VOLUME>
198.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$