56773272
  -OEChem-04262403473D

 38 39  0     0  0  0  0  0  0999 V2000
   -2.9875   -1.7597   -0.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707   -1.5615    0.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3399    0.5811    0.0507 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290   -0.6862    2.2346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331    0.3282    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766    0.7043   -1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618   -0.2949    1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4776   -0.1660   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8488    0.4571   -1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7340   -0.5422    1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317    1.3725   -2.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486    0.2316    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077   -0.3360    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9447   -0.4307   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1439   -0.4975   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2292    1.5229    0.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4200    0.0648   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054    2.0853    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6008    1.3562    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633   -2.4293   -1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334    0.7509   -2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2260   -1.0267    1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0742    1.4616   -0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5286    1.4873   -3.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821    2.3727   -2.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869    0.7805   -2.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4913    0.4155    0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1993   -1.3348    0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2895   -0.5871   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081   -1.1198    3.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6573   -0.4267    2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048    2.1127    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3172   -0.4396   -0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6474    3.0887    1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5942    1.7947    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540   -3.4182   -1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6192   -1.9156   -2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8734   -2.5939   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  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
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56773272

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 -0.15
11 0.14
12 0.09
13 0.54
14 0.14
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.28
21 0.15
22 0.15
23 0.37
3 -0.55
30 0.4
31 0.4
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.9
5 0.12
6 -0.14
7 0.1
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_CONFORMER_ID>
03624A980000000E

> <PUBCHEM_MMFF94_ENERGY>
94.8534

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.533

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18335422383063434695
11471102 20 16877664565421815092
11545043 162 17775001310301485114
11615757 297 17385446531055791801
11796584 16 17917436367897014566
12236239 1 18259705584084266080
12553582 1 17240478096503514968
13583140 156 17132108035451448278
13760787 5 17240766181550750486
14294032 229 18268707213674545725
14386348 63 16774080669610672756
15375358 24 16487257646941660957
15788980 27 18412549807857865982
16752209 62 18340479067036321555
16988056 13 15311537382318801469
17349148 13 18333448763554280699
1813 80 17534898581423122026
18186145 218 16877944974961747824
19489759 90 17988924444306176845
200 152 17749104491473308693
20279233 1 16702306745367512141
20645477 70 16226036757015410338
21033648 144 17386288821466202054
21033648 29 16128080170595186938
21033650 10 18055383308372591572
21065201 7 18060134327816823498
21641784 216 15647629826687747998
21728266 224 18272360992921708399
23402539 116 18342173371203923012
23557571 272 17489872617976410921
23559900 14 17917991659712288984
312423 11 18262528120648133869
4214541 1 18272932712997667017
474 4 17749114378403446425
495365 180 14346888994804339537
573450 72 18412259527929173219
602551 16 18059852895853134774
633830 44 17676784105708735134
67856867 119 18339924947593904036
7495541 125 17274537732726981024
77492 1 18187364328641110521
8272917 22 17241325759532916595
9971528 1 18040435503980921404
9981440 41 17324373290519900704

> <PUBCHEM_SHAPE_MULTIPOLES>
389.89
11.2
1.79
1.5
3.53
0.41
0.2
0.81
0.83
-2.95
0.35
1.13
-0.12
-1.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
834.68

> <PUBCHEM_SHAPE_VOLUME>
216.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$