65687
  -OEChem-04262413073D

 45 48  0     0  0  0  0  0  0999 V2000
   -0.5258   -0.4540    0.5595 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856    2.7146    0.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750    2.2141   -0.8785 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0140   -1.2276    0.2826 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2143   -1.1915   -1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9433   -2.1688    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100   -2.5749   -1.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625   -3.5842    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184   -3.6130   -1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666    0.1105    0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    1.1255    0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491    0.8119    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6679    2.3915   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0322    1.7696   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805    3.3462   -0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730    3.0388   -0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537    1.4167   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8369    0.0562   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488   -0.8018    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1641   -0.3706   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1905   -2.0977    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4992   -1.6664    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5145   -2.5285    0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952    3.2832    1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220   -0.8290   -1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -0.5196   -1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562   -2.1977    2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845   -1.8505    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623   -2.8794   -1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097   -2.5320   -2.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4949   -4.2572    0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676   -3.9595    0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6828   -4.6117   -1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619   -3.4030   -1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058    0.4334    0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047    0.0640    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375    4.3332   -0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491    3.7947   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9442    0.2866   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -2.7773    1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5288   -2.0050    0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789   -3.5368    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4793    3.4224    1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497    2.6202    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9211    4.2591    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65687

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.17
10 0.41
11 -0.14
12 0.08
13 0.08
14 0.09
15 -0.15
16 -0.15
17 0.4
18 0.09
19 0.08
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.28
3 -0.57
37 0.15
38 0.15
39 0.15
4 -0.81
40 0.15
41 0.15
42 0.15
5 0.27
6 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
6 1 12 14 17 18 19 rings
6 11 12 13 14 15 16 rings
6 18 19 20 21 22 23 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
0001009700000001

> <PUBCHEM_MMFF94_ENERGY>
72.0209

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.654

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 17975696405033717643
10906281 52 17825398637363518145
10967382 1 18118119414628783537
1100329 8 18123188992235826929
11488393 25 18269015196735232662
11578080 2 16806983499696140316
11582403 64 15460352063827402434
116883 192 18410573938323600781
12553582 1 18193572081176796611
12788726 201 17617390480568019806
12839892 36 18122328344870807152
13140716 1 18337388236892656689
13149001 5 18119517752611054421
138480 1 18409449176256232466
14178342 30 18337388352466883785
14223421 5 18409447028941369937
14251757 5 17761510092492014782
14790565 3 17758405458049738197
14863182 85 18047764968017381541
14866123 147 17619632380708564553
16728300 4 17609175209068967464
16752209 62 17469039964826900714
18681886 176 17757831508664024624
19591789 44 17544479007991507706
20028762 73 17405998830183842327
20600515 1 17904743502407177824
20645477 70 18339922740043673047
20775438 99 18049403090630635015
20905425 154 18335134336433703528
21133410 32 16448185440978346890
21197605 99 16822790435224562451
22182313 1 18186795886194949901
23184049 29 18263924337058984946
23419403 2 17340084937769888352
23557571 272 17837765630899600690
23559900 14 18339069398465619842
23566358 2 18261380179269997109
2748010 2 18334288747878722701
3060560 45 18050855712646660004
3084891 72 17257648920085300575
4280585 95 18191305975496825070
59755656 215 18334852865762581309
7364860 26 18340208595485884584
81228 2 17552643543606149184
9709674 26 18410849932837853591

> <PUBCHEM_SHAPE_MULTIPOLES>
471.32
6.97
5.27
1.17
4.94
0.13
0.19
-3.44
-0.71
-4.8
0.51
-0.74
-0.4
2.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1035.709

> <PUBCHEM_SHAPE_VOLUME>
254.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$