62871921
  -OEChem-04162401253D

 37 38  0     0  0  0  0  0  0999 V2000
   -5.9150    0.0013    0.0920 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569    1.9558   -0.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767   -0.2996   -0.0316 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542    0.9781    0.3745 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9907   -0.6037   -0.0247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721   -0.2394    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5349   -1.3980    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271   -1.3171    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4015    1.0000   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5565   -0.0777    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7937    1.0808   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875   -2.7388    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9645    0.3797   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284    0.7630   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3777   -0.8766   -0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9333    1.2628    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6182   -0.2526   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281   -1.2066   -0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4924    1.3002   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0054    0.2887    0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5320   -2.2134    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880    1.9424   -0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0115   -1.2291    0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188    2.0741   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868   -2.9630   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2534   -2.7778    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289   -3.5398    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6874   -1.6140   -0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798    2.2575    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0580   -2.1824   -0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2184   -1.5871   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5794    1.1761    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2617    1.7518   -1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2104    1.9480    0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861   -0.1915    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0352    1.1998   -0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8487    0.5645    1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  2  0  0  0  0
  5 17  1  0  0  0  0
  5 20  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 18  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 30  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62871921

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
14
8
5
12
10
13
11
9
4
1
3
7
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 0.08
11 -0.15
12 0.14
13 0.09
14 0.54
15 -0.15
16 0.16
17 0.41
18 -0.15
19 0.28
2 -0.57
20 0.37
21 0.15
22 0.15
23 0.37
24 0.15
28 0.15
29 0.15
3 -0.55
30 0.15
31 0.4
4 -0.62
5 -0.87
6 0.12
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 5 donor
3 4 5 17 cation
6 4 13 15 16 17 18 rings
6 6 7 8 9 10 11 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>
7

> <PUBCHEM_CONFORMER_ID>
03BF597100000002

> <PUBCHEM_MMFF94_ENERGY>
80.2262

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18201707489135146040
10968037 39 18411419518241206901
11045977 3 18201717401307644200
11089746 13 17131829884637071168
11315181 36 17846784030674422720
12236239 1 17313388936912206470
12516196 113 17918273156010985304
12838862 33 18336528461501144373
13402501 40 18412827971177590126
13533116 47 17274824593456056894
14251764 18 18411418422971759751
14341114 176 18412267267882487160
14617045 38 18334862692848194930
15042514 8 18190467250236455139
15099037 51 18408605864292141015
15196674 1 18338800121053786703
15375358 24 18272092703257193615
17492 89 17974292332785368891
1813 80 17095525097504427676
19141452 34 18411138065077163783
19489759 90 14333412238123133731
200 152 17561081397347691506
20645477 56 18408039619940580493
20645477 70 17703515389548764782
20681677 155 18260546740243774714
21267235 1 18408893944300850803
21279426 13 18195529181824732757
2215653 11 18273217469382139767
22224240 67 17274814762697649742
23035841 295 18259983765253583914
23402539 116 18343578551976353565
23559900 14 18343014536264680272
23622692 118 17985538094827951295
26918003 58 18273215313519417010
3004659 81 18260551121795932636
335352 9 18409448098667730429
347723 3 16732702744496721144
34934 24 18410852157356892142
3545911 37 18412545405352837732
4073 2 18115310098311772466
4214541 1 18410856577004346545
4325135 7 18114186346152302444
4463277 17 18409730673219462948
5104073 3 18338801237724003609
5385378 56 18191311486066362611
542803 24 17095243631048994822
54446538 1 11024106555985283690
559249 180 18408882962507727587
59755656 215 18409732815817469111
59755656 520 16660362593081895803
67856867 119 18189620617281644108
7226269 152 18202284676224924833
9709674 26 18266180723892759923

> <PUBCHEM_SHAPE_MULTIPOLES>
384.91
15.58
1.86
0.66
6.51
0.73
0.01
-2.14
-1.19
-1.3
-0.07
0.17
0.03
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
817.084

> <PUBCHEM_SHAPE_VOLUME>
214.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$