10616
  -OEChem-04262422503D

 49 49  0     1  0  0  0  0  0999 V2000
    0.1559    3.0378   -0.4063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0976   -0.5260    0.6192 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2036    0.3636    0.3056 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762    2.2868   -2.4528 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659    0.6406   -0.7840 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0989   -1.0359    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685    0.6781   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874   -1.9625   -0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5336    0.4456    1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682    0.3286   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054   -3.4304   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9750    0.7493    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219    2.1067   -1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749    1.0050    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821   -0.6350   -1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565   -4.3602   -1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9376    0.5544    1.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0955    0.7181    0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026   -0.9220   -0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093   -0.2454    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6563    0.2028    1.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5203    0.0675   -1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6916   -1.2460    1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836   -1.2760    1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6588    1.7471   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996    0.1628   -1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170   -1.7991   -0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398   -1.8534   -1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -0.5948    1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507    1.0705    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923   -3.6616    0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888   -3.6175    0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0512    1.7830    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2728    0.0968   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2358    1.7435    1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276   -1.1684   -1.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679   -4.2239   -1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   -5.4037   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750   -4.1770   -1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139   -0.4787    2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9613    0.7802    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854    1.2164    2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5037    1.2767    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7538   -1.6729   -1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0162    3.2200   -2.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946    1.5161   -3.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6861   -0.1464    1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7071    1.2754    1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1283   -0.0078    2.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 17  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  2  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  2  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10616

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
12
30
44
10
57
58
13
22
46
7
59
49
34
60
15
42
43
61
50
9
62
40
16
18
39
52
21
55
5
6
27
1
38
19
53
17
45
54
56
28
36
33
24
2
48
47
11
29
8
41
23
32
3
51
26
14
25
37
35
20
31

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 -0.14
13 0.57
14 -0.15
15 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.08
21 0.28
3 -0.81
35 0.15
36 0.15
4 -0.8
43 0.15
44 0.15
45 0.37
46 0.37
5 0.47
6 0.27
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 16 hydrophobe
1 17 hydrophobe
1 2 acceptor
1 3 cation
1 4 donor
6 10 14 15 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000297800000004

> <PUBCHEM_MMFF94_ENERGY>
56.155

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18341330002931269254
10906281 52 17968392177080675285
11578080 2 18124875659920381872
12507560 40 18270965622719511313
12633257 1 17822864185772799291
12892183 10 18200883863982613521
13140716 1 18118969332663565257
13540713 4 18119525427622465389
14178342 30 18340771541392557199
14252887 29 18334583399667170835
14863182 85 18336842938922460590
14955137 171 18336276724762050608
15209289 33 18201145667919353002
15422964 175 18189342281704103575
17980427 23 17131546266947154385
1813 80 17968104092434016244
20028762 73 18057037136758872766
20559304 39 18338251426582318981
22182313 1 18189892011531670167
22224240 67 18271799168165075946
2255824 54 18117574018185745149
23402539 116 17894898625352130568
23557571 272 17823704061963338390
2748010 2 18045211653083493527
3250762 1 17833257632935361124
3421961 26 18195537999593746171
465052 167 17530971318824039384
5104073 3 18127989524827510147
7097593 13 18340497690394052175
7495541 125 16515972574359566145
81228 2 17608090866722712005

> <PUBCHEM_SHAPE_MULTIPOLES>
410.47
9.75
3.4
1.61
1.02
4.3
-0.28
-1.75
7.59
-3.06
-1.76
-0.15
-0.73
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
820.432

> <PUBCHEM_SHAPE_VOLUME>
244.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$