45356795
  -OEChem-04182420183D

 29 30  0     1  0  0  0  0  0999 V2000
   -1.3596   -0.3953    0.9654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9439    0.2108   -1.9431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116    2.0136    0.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405   -2.6760    0.7254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603    2.3697    0.6962 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911   -1.0531   -0.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732    0.2557    0.2438 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183    0.6639    0.2138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2786    1.0884   -0.8742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7352    0.8783   -0.5167 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5848    0.6780    0.4154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6996   -0.3166    0.4377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0111   -1.6426   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8314    1.1837    0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565   -1.0673   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884   -1.5482   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456   -0.6430   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0235    2.1123   -1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3885    0.7199   -1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277    1.5014    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3666   -0.1794    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2846   -1.8754   -1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0167   -1.6331   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555    0.4908   -2.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1362    1.8364    0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121   -1.7359   -0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1471   -3.5097    0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913    1.3140    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4677   -2.5843   -0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5 14  2  0  0  0  0
  6 17  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45356795

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.28
11 0.58
12 0.28
13 0.28
14 0.69
15 -0.04
16 -0.14
17 0.62
2 -0.68
24 0.4
25 0.4
26 0.15
27 0.4
28 0.37
29 0.15
3 -0.68
4 -0.68
5 -0.57
6 -0.57
7 -0.47
8 -0.49
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
02B416FB00000001

> <PUBCHEM_MMFF94_ENERGY>
44.4568

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.906

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411132549970065872
12032990 46 18343306938197217854
12500047 106 18262796259756678245
12932764 1 17531518802510634696
13214271 11 18272646818863410830
13296908 3 18272084994138653944
14115302 16 18262530182026863780
14965852 173 18410293605570846513
15219456 202 18410852187437156288
15375462 6 18195527214756331309
15775835 57 17895476903790513290
16945 1 18263914450086571481
17834074 16 18410011052409800915
18175812 5 18409166627489971799
200 152 17917983993084856863
20201158 50 18338516331195159570
21501502 16 18335143119541395668
221490 88 18339084903477185714
23402539 116 16515686615737529582
23559900 14 18338508746209204817
25 1 18121212087155013557
2748010 2 18339349876825515620
2871803 45 18262510515619931123
3286 77 18337950190149420860
3312278 4 18341615863074175482
5104073 3 18413106165199993194
5493415 88 18413107264632472986
69090 78 18337387146128770501
74978 22 18411696556596030025
81228 2 17967815002796547337
8809292 202 18407763629178430970
93112 12 18411134719033778929
9709674 26 18342177756534765991

> <PUBCHEM_SHAPE_MULTIPOLES>
304.67
6.5
2.18
0.97
3.26
0.26
0.31
1.81
-0.01
-1.01
-0.38
-0.39
-0.07
0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
642.158

> <PUBCHEM_SHAPE_VOLUME>
171

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$