59444390
  -OEChem-12282220073D

 43 44  0     0  0  0  0  0  0999 V2000
    0.0509   -0.5047   -2.3998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0538   -0.3516    2.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0097   -0.4239    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317   -0.2538   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7802   -0.7513    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2615   -0.9255    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0174    1.0117   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016   -0.5441   -1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030   -0.4676    1.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0869   -0.7079   -1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883   -0.6312    1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0045    0.4171   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2352   -1.3934    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6244   -1.2677    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4066    1.1373   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188    2.2320   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2101   -0.0022   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5133    0.2336    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4844   -2.4855    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8024    2.8764    1.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228    2.8022   -1.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5642   -1.4884    0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5650   -1.5453   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287   -0.7996   -2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313   -0.6630    2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7328    0.9657   -0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6995    1.0420    0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850   -2.3838    0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8812    2.1154   -0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2912    0.1090   -0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8221   -0.2770    0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8579   -0.3568   -0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0149    1.2058   -0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6598   -2.8538   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0131   -3.2812    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4521   -2.2737    0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437    3.8591    1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    3.0239    1.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783    2.2567    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6987   -0.6008   -3.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026   -0.4005    3.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2219    3.7055   -1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0952    2.3709   -2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 40  1  0  0  0  0
  2  9  1  0  0  0  0
  2 41  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 18  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59444390

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
8
5
7
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.53
10 -0.15
11 -0.15
13 -0.15
14 -0.14
15 -0.15
16 -0.17
17 -0.15
19 0.14
2 -0.53
20 0.14
21 -0.3
24 0.15
25 0.15
28 0.15
29 0.15
30 0.15
40 0.45
41 0.45
42 0.15
43 0.15
5 -0.14
6 0.14
7 0.03
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 18 hydrophobe
1 2 donor
6 3 5 8 9 10 11 rings
6 4 7 13 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
80

> <PUBCHEM_CONFORMER_ID>
038B0CA600000001

> <PUBCHEM_MMFF94_ENERGY>
64.452

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17560506310244109121
11578080 2 16556251941534515481
12011746 2 17774993579766423773
12107183 9 17470158164516888722
12236239 1 17676204646033104675
12403814 3 18059850666796464502
13583140 156 17983543387740939378
13965767 371 17033048394172364213
14713325 29 17845382046344376968
14787075 74 18041562545921660012
15209294 21 17676768648591032708
16945 1 18188762834865512413
17349148 13 17095531686327195858
192875 21 17386014974536246188
200 152 17312821580433394955
20344682 1 17846498119175758861
20510252 161 18339643326228849121
20600515 1 18339657676216031125
20905425 154 18267592492913096117
22112679 90 18188790374280405533
2297311 6 18343311366049900926
23175994 123 16845575313679329635
23352939 185 18130794511432631384
23402539 116 18408038524328508622
23419403 2 18047162388780716957
23557571 272 18342462529787338188
23559900 14 18126285247017872534
34934 24 18042118778741350813
57527585 21 17487605339133018940
633830 44 13758060906000510478
7364860 26 17982733271067427201
77492 1 17603589591046837383
81228 2 18196113057354847777

> <PUBCHEM_SHAPE_MULTIPOLES>
420.43
9.4
2.41
1.45
11.9
1.76
0.01
-2.96
0.05
-2.69
0.01
0.3
0.08
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
896.726

> <PUBCHEM_SHAPE_VOLUME>
236.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$