56383856
  -OEChem-05062422243D

 60 62  0     0  0  0  0  0  0999 V2000
    3.3318   -2.0135    1.1023 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8721    2.0619    0.5377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7511   -1.2626   -0.4082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120   -1.0943    1.9506 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032    1.8627   -1.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9787    1.7262   -0.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740    0.6668    1.5605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0405    0.6368    0.8193 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2368    0.4023    0.8363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012    1.6734    2.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744    0.2724    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6277    1.1276    2.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0966   -0.2924    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964    1.1771    1.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2850    1.0066    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694    0.0132    1.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9724    0.0657   -0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3797   -0.3878    0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4458   -1.2063   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5653   -0.0871   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998   -2.3194    0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8447    0.2713   -1.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7936   -1.1786   -0.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4904   -1.9121   -1.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1813   -1.0130   -2.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    1.2203   -0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4846   -3.6698    0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7383   -1.2424   -2.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4052   -3.3794   -1.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508    3.1733   -1.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858    3.7011   -1.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703    2.5884    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9132    1.9443    3.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015   -0.4968   -0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6228    1.1334   -0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6985    0.2829    2.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3197    1.8992    2.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3897   -0.4862   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444   -1.2372    0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615    1.9041    0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204    1.6804    2.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099    1.3627    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472   -0.2868   -0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981   -2.0224   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1966    1.2255   -2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8447   -1.2507   -2.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8435   -4.0502   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668   -4.3993    1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3328   -3.6365    1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2351   -2.1554   -2.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7518   -1.2406   -2.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1999   -0.3876   -2.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3717   -3.7050   -1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7539   -3.7798   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0194   -3.8150   -2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3079    3.8342   -0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4947    3.1212   -2.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097    3.0386   -2.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254    3.7372   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    4.7043   -2.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 21  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  1  0  0  0  0
  3 24  1  0  0  0  0
  4 16  2  0  0  0  0
  5 26  1  0  0  0  0
  5 30  1  0  0  0  0
  6 26  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 42  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 17 22  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 25  1  0  0  0  0
 22 45  1  0  0  0  0
 23 28  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 31  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56383856

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
111
69
38
2
22
120
136
108
122
23
76
39
29
92
68
87
48
60
149
66
115
97
61
41
133
13
50
90
53
117
34
52
118
93
74
84
129
101
20
42
5
70
119
126
16
114
19
95
85
121
18
37
56
12
127
14
142
147
79
145
51
140
36
21
63
94
139
82
59
26
25
131
43
78
54
113
135
30
27
99
86
31
71
75
107
91
143
89
77
33
11
8
55
9
81
73
98
125
72
112
105
148
88
103
96
10
58
83
40
3
65
110
67
104
24
134
132
128
45
146
49
47
106
64
123
124
57
35
144
116
109
15
137
17
44
100
7
130
141
46
80
138
6
28
102
62
4
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 0.27
11 0.27
12 0.3
13 0.3
14 0.33
15 0.71
16 0.57
17 0.05
18 0.1
19 -0.18
2 -0.57
20 -0.09
21 -0.14
22 -0.15
23 0.18
24 -0.04
25 -0.15
26 0.81
27 0.18
29 0.18
3 -0.28
30 0.28
4 -0.57
42 0.37
45 0.15
46 0.15
5 -0.43
6 -0.57
7 -0.81
8 -0.66
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 28 hydrophobe
1 3 acceptor
1 4 acceptor
1 6 acceptor
1 7 cation
1 9 donor
5 1 18 19 20 21 rings
5 3 17 22 24 25 rings
6 7 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
21

> <PUBCHEM_CONFORMER_ID>
035C597000000001

> <PUBCHEM_MMFF94_ENERGY>
58.4947

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.747

> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 15068886539209681811
10693767 8 18268718200095419718
11476731 47 17824553087115187525
12166972 35 18412542106755060137
13111901 137 15936400135329541639
13422730 153 18408042926796587396
13782708 43 16200429169811791507
13878862 14 17530964692370002934
15082195 135 18263080070894924248
15183329 4 18334292041881015035
15510800 12 15554460582556269900
15530120 55 18190738824996447111
15684393 108 18265324183640861687
1577012 14 18342461417459536545
16988056 13 17603877727898218068
20982279 24 13613136379236285028
21033648 29 16009037232494354368
21196832 93 18268427022228346715
21223535 225 17096643210936749597
221357 26 17895196554775885068
2303208 19 15195568983185118515
23081809 10 18272090474480182817
23522609 53 17986418692152265009
23559900 14 18040726861276466912
2748736 6 12757138079240384111
3004659 81 18343301444728285674
312425 54 12031788093590316533
3388396 114 18266479748518325092
3459 39 13767918053392020025
3862424 121 18054220206134712863
4015057 19 18187374246058694969
439807 62 18272086119963924127
44249763 50 16153707682410683755
5470011 282 18334851758372954719
58902169 19 18336265644010125629
59682541 52 18113336397197817334
6700243 42 16843915029679388121
999808 66 16845291635922732207

> <PUBCHEM_SHAPE_MULTIPOLES>
597.53
22.76
3.58
2.2
17.12
0.09
-0.11
11.39
-13.61
-3.09
-1.51
0.9
-0.61
-4.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
1239.055

> <PUBCHEM_SHAPE_VOLUME>
343.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$