60114940
  -OEChem-05102419283D

 45 47  0     1  0  0  0  0  0999 V2000
    1.3429   -1.5512    0.9875 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225   -3.2130    0.6148 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705    2.8285   -0.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1556    1.8063   -0.4383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729    0.6419   -2.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235    1.0778    2.6657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4936    1.2343   -0.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7050    0.6421    0.3705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3218    1.0104    0.7135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3903    1.6785    0.1302 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799   -1.0598   -0.7923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6737   -3.0153   -1.7750 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625    0.0723    1.4805 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9882    1.2583    1.3131 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0363    1.8145    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7309    0.0089   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0179   -2.2283    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9411   -1.3198   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5606    0.8328   -1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4864    0.9476    1.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0495   -2.0545   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7105    0.6871    0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2829   -1.5687   -0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1266   -0.7198    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983   -1.7524    1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0377   -2.3486   -0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1773    2.3736   -1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3746    1.9166   -1.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5233    0.0887    2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146    1.8869    2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979    0.8721   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740   -3.1863    0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733   -2.4365    1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8432   -3.0411   -1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0683   -2.1631   -1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5814   -0.6134   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7216    2.3814   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4140   -1.7316    2.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5028    2.9581   -1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5092    2.9989   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9945   -2.5419   -2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8534   -4.0126   -1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0584    1.2779   -2.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0511    1.3191   -1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9257    2.7717   -2.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  4 37  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
  9 31  1  0  0  0  0
 10 22  2  3  0  0  0
 11 24  1  0  0  0  0
 11 26  2  0  0  0  0
 12 26  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 24  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 25  2  0  0  0  0
 25 38  1  0  0  0  0
 27 28  1  0  0  0  0
 27 39  1  0  0  0  0
 27 40  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60114940

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.45
10 -0.51
11 -0.57
12 -0.88
13 0.44
14 0.28
15 0.58
16 0.12
17 0.37
18 -0.14
19 0.71
2 -0.08
20 0.63
21 -0.15
22 0.54
23 -0.3
24 0.14
25 -0.11
26 0.46
27 0.28
3 -0.57
31 0.37
34 0.15
35 0.15
36 0.15
37 0.5
38 0.15
4 -0.65
41 0.4
42 0.4
5 -0.57
6 -0.57
7 -0.22
8 -0.39
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 10 acceptor
1 12 donor
1 23 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 9 donor
3 11 12 26 cation
3 4 5 19 anion
4 8 13 14 15 rings
5 2 11 24 25 26 rings
6 1 8 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
14

> <PUBCHEM_CONFORMER_ID>
039547FC00000001

> <PUBCHEM_MMFF94_ENERGY>
73.6627

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.286

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 17895475826671984011
10928967 22 17559680727035500511
11796584 16 17846790589295387036
12788726 201 18056193575385744473
13690498 29 18340487867635223439
13944108 23 16816841510677984541
14950920 106 11240002217770418972
15183329 4 18263640663344290621
15188451 53 14189278340948456853
15510800 12 17131841932331723030
17909252 39 18058738051604056338
221357 26 18339926034009529467
22393880 68 18335135393021753010
23559900 14 18272921730856215881
2838139 119 17096668658992375620
3004659 81 18335137540927420074
339767 52 18059569140565261998
4280585 95 18337667508746173954
439807 62 18411142475935217203
44062 13 18413386536470471167
484985 159 17703801331834931131
59755656 520 18272657801844263041
633830 44 16877954836349162448
9709674 26 18338228388261517139

> <PUBCHEM_SHAPE_MULTIPOLES>
529.67
14.49
3.5
1.8
0.2
1.26
-0.02
0.27
9.57
-3.21
0.73
-0.85
-0.28
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
1100.107

> <PUBCHEM_SHAPE_VOLUME>
303.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$