7187734
  -OEChem-05251322003D

 44 47  0     0  0  0  0  0  0999 V2000
   -2.5842    1.5782   -2.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234    1.9861   -0.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8422    1.1150   -0.4380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096   -0.5739   -1.5950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768   -0.1518    0.9341 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570    2.0259    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9854    0.7834    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095    2.1563    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885   -1.5824   -0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315   -1.3517    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122    0.6401   -1.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016   -0.2469   -1.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9684    3.0774    0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7660    3.3409    0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110    1.0855   -0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -0.9915   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9267   -2.7881   -0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118    4.2618    1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8216   -2.3548    1.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0555    4.3936    1.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0098   -3.7800    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585   -3.5636    1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9898   -0.7798   -0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2502   -1.8784    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9574   -1.4696   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2176   -2.5681    1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5712   -2.3637    0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9746   -0.0358   -2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7304   -0.8961   -1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078    0.2776   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0343    2.9866    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338   -0.7350   -2.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8190    3.5271    0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610   -2.9625   -1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8651    5.0816    1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3938   -2.2016    2.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5653    5.3167    1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048   -4.7207   -0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5232   -4.3369    2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012   -0.0845   -1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984   -2.0425    0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0113   -1.3102   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170   -3.2639    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3245   -2.9005    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 15  2  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  3 30  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 32  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 19  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 18  1  0  0  0  0
 13 31  1  0  0  0  0
 14 20  1  0  0  0  0
 14 33  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 17 21  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7187734

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
35
23
32
45
34
12
43
31
21
2
42
22
10
37
17
3
18
30
16
39
28
25
15
38
14
4
29
20
40
13
19
27
26
9
8
44
7
11
33
41
36
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.57
10 0.18
11 0.63
12 0.2
13 -0.15
14 -0.15
15 0.57
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
3 -0.55
30 0.37
31 0.15
32 0.37
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.55
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.63
6 0.09
7 0.36
8 0.12
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
6 16 23 24 25 26 27 rings
6 4 5 7 9 10 11 rings
6 6 8 13 14 18 20 rings
6 9 10 17 19 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
8

> <PUBCHEM_CONFORMER_ID>
006DAD1600000001

> <PUBCHEM_MMFF94_ENERGY>
87.0276

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.703

> <PUBCHEM_SHAPE_FINGERPRINT>
114674 6 17760653963364239218
11552529 35 18266173938377084858
12107183 9 18127998458470495819
12293681 25 18122596574427047445
12788726 201 18196926674109973881
13140716 1 18412832373608713240
13631057 29 18335990835186635878
14508693 111 18333726897785102370
14659021 117 18267289955231844312
14844126 61 18342172211489114330
14863182 85 16966337163092878781
14866123 147 18339366267206447721
15163728 17 8142098566852616730
15250474 111 18118400645288639946
16728300 4 17898029944721980921
19315092 285 17554892444533908263
19319366 153 17760658357769852852
20775530 9 18260834842434241358
21796203 349 17980230743637147874
23559900 14 17969493999764639647
23728640 28 18052263899057687729
3383291 50 18196658402237167243
345986 75 17772771578457022203
445580 42 18337114440816064505
4616759 239 17984967217139972450
463206 1 18192155003946674338
469060 322 17703213109677080903
5309563 4 18269842088954591650
57527585 103 17170146700950650874
613672 6 18269254885410774042
6376802 90 18115565103068187868
6669772 16 17549546657860290436
6673363 416 18271259296495924692
6697151 62 18058158609323546285
6700243 42 16228558122237105807
86090 222 17254290427411457570

> <PUBCHEM_SHAPE_MULTIPOLES>
528.97
10.56
6.01
1.52
14.53
3.59
-0.23
-13.5
-0.37
-4.6
2.97
-0.84
-0.08
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
1168.82

> <PUBCHEM_SHAPE_VOLUME>
280.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$