56846654
  -OEChem-04272400113D

 44 47  0     1  0  0  0  0  0999 V2000
   -1.4000   -1.8697   -2.2387 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5273    1.7483   -0.1444 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3679    1.0603   -1.8575 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5606   -0.2050   -0.0930 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197   -2.9523    3.0500 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703   -1.3180   -2.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1309    2.3422    0.8798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760    3.1748    1.3334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797    2.8237    0.8683 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    0.3412    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3563    1.6071    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7340   -0.2647   -1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304    0.4160   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.1788   -0.6965 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8637    1.4089    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362   -0.4702   -1.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091    1.2927   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6757    0.7249   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0329   -0.6828    1.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587    2.3110    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823   -1.1715   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1915    1.6969    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1811   -2.1282   -0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590   -1.4500    1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4101    1.0753   -0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7342   -2.6850    1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5565   -3.3632   -0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3331   -3.6416    0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6487    2.4115   -0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868    1.9684    1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2202   -1.2355   -1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108    0.3857   -2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4212    0.2168   -1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8481    1.4507   -0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0303    1.1731    0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976   -0.1532   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -0.2566    2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9977   -1.0130    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6389   -1.5761    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901    4.0276    1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1546    3.1619    1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1057   -0.7204    1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228   -4.1076   -1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6253   -4.6030    1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 16  2  0  0  0  0
  7 15  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 40  1  0  0  0  0
  9 22  1  0  0  0  0
  9 41  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 21  1  0  0  0  0
 14 33  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  2  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56846654

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
5
3
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.19
11 0.14
12 0.06
13 -0.12
14 0.42
15 0.03
16 0.49
17 -0.12
2 -0.34
20 0.49
21 -0.14
22 -0.04
23 0.19
24 -0.15
25 1.16
26 0.19
27 -0.15
28 -0.15
3 -0.34
4 -0.34
40 0.4
41 0.4
42 0.15
43 0.15
44 0.15
5 -0.19
6 -0.57
7 -0.62
8 -0.45
9 -0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 6 acceptor
1 8 donor
1 9 donor
3 10 18 19 hydrophobe
3 7 8 20 cation
5 8 9 17 20 22 rings
6 10 11 12 13 15 16 rings
6 21 23 24 26 27 28 rings
6 7 13 14 15 17 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
34

> <PUBCHEM_CONFORMER_ID>
0363693E00000002

> <PUBCHEM_MMFF94_ENERGY>
78.3392

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.501

> <PUBCHEM_SHAPE_FINGERPRINT>
10119406 146 18197232356329928430
10906281 52 18130241405708119880
11578080 2 16268261534106555795
12035758 1 18270134520714602483
12160290 23 18117024201946902519
12293681 25 18058753349971356430
12553582 1 17695073584331496086
12788726 201 18337672022255687570
13140716 1 18128819840125727968
13149001 5 18339635762860558277
133893 2 17247246496551970137
13583140 156 17531258274432746760
14787075 74 18411695521809514133
14844126 61 18341602781137113594
16945 1 18130786750268471508
17349148 13 18271803502109155636
20197701 30 18187921721001789799
20567600 347 18192439575894621587
20600515 1 16160993218102174967
20691752 17 18120954805998424980
21421861 104 17762062034650010929
23419403 2 17058360629470162739
23558518 356 18198640855624377292
23559900 14 18342742901901673804
24893992 56 17606689291491109795
2748010 2 17770215273725242148
3380486 145 17839472420247143899
3383291 50 18196380212922176078
35225 105 17752237034371163915
352729 6 18343310296503025404
3759504 43 18040718069082531957
404807 14 15545744483401008630
404807 78 17676759994849545087
4340502 62 17968664813531252769
44802255 64 17531250522259182846
57527295 17 17832390435698963566
5845 1 17837809911210497822
59554788 281 18189061914744396882
70251023 43 17621869216408505702
7226269 152 18412254030777541104
81228 2 18264224649614439362
9709674 26 18131358488347362356
9981440 41 18131067100628330246

> <PUBCHEM_SHAPE_MULTIPOLES>
519.05
7.05
4.01
1.8
7.07
1.36
-0.18
-2.29
1.02
-4
-1.86
-0.31
1.3
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
1155.113

> <PUBCHEM_SHAPE_VOLUME>
279.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$