49851095
  -OEChem-05092401293D

 81 85  0     0  0  0  0  0  0999 V2000
   -5.8712   -1.2532    0.6343 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5700   -1.2242   -0.9757 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9690    0.8018    0.7043 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8058    0.7086   -1.5742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2079    0.7454   -0.4774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1019   -0.1612   -0.4557 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1755   -0.1539    0.1139 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8850    0.6773   -0.2668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6220    0.8568   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8856   -0.2370   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6915    2.2764   -0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3631    1.0252    1.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3805   -0.3541   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1870    2.1497   -0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8600    0.9036    1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4257    1.0581   -1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0991   -0.1866    1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9062    2.3135    0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4241   -0.3228   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0025   -1.0180   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7428   -0.6945   -0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1782   -2.1869    0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587   -1.5398   -0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942   -3.0323    0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343   -2.7086    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8668   -0.4285   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1261   -0.1868    1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951   -1.1160    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9714    0.5980   -1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2409    0.8413    1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534   -0.7007   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026   -1.6730   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2665    0.7268   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3950    0.8593    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9730    0.9457    1.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8756   -0.4107   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7649    2.1013   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4142   -1.1001   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0813    3.1956   -0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5203    1.0574    2.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0237   -1.3047   -0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2193   -0.4116   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0204    2.1489   -1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6559    3.0272   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3224    1.7545    1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4794    0.0106    1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2934    1.0287   -2.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5030    1.1446   -0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7319   -1.1119    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1706   -0.1219    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9743    2.4221    1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4001    3.1873    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7613    1.4747   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8961    0.6706   -1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5982    0.2149   -1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212   -2.5058    0.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2315   -3.9460    1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239   -3.4077    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1734   -0.3814   -2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3048   -1.4357   -1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5642   -1.1886    1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6111    0.0467    2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148   -1.1316    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021   -2.1387    0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5434    1.5980   -1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5181    0.3430   -2.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9662    0.7572    1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8337    1.8594    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536   -0.6449   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5351    0.3076   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830   -2.6743   -0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898   -1.7048    0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0668    0.9926    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5922    1.8311    2.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6680    0.0792    2.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3806   -1.2973    0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7124   -0.4259   -1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9565   -0.5364    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8266    2.3416   -0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1816    2.9706    0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6227    2.0022   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 23  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 33  2  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 53  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 54  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 33  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 38  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 39  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 55  1  0  0  0  0
 22 24  2  0  0  0  0
 22 56  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 29  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 30  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 31  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 32  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
 36 78  1  0  0  0  0
 37 79  1  0  0  0  0
 37 80  1  0  0  0  0
 37 81  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49851095

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
19 0.69
2 -0.36
20 0.12
21 -0.15
22 -0.15
23 0.08
24 -0.15
25 -0.15
26 0.27
27 0.27
28 0.27
29 0.3
3 -0.43
30 0.3
32 0.28
33 0.78
34 0.28
4 -0.57
5 -0.73
53 0.37
54 0.37
55 0.15
56 0.15
57 0.15
58 0.15
6 -0.55
7 -0.81
8 -0.66
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 cation
4 34 35 36 37 hydrophobe
6 10 11 12 16 17 18 rings
6 20 21 22 23 24 25 rings
6 7 8 26 27 29 30 rings
6 9 10 11 13 14 16 rings
6 9 10 12 13 15 17 rings
6 9 11 12 14 15 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
3

> <PUBCHEM_CONFORMER_ID>
02F8AAD700000002

> <PUBCHEM_MMFF94_ENERGY>
102.8308

> <PUBCHEM_FEATURE_SELFOVERLAP>
78.557

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17821732711462817839
11061554 47 18411981338824574941
11409948 35 18200597983235393814
11409948 41 14979689745755480636
12013929 2 18343304769808594986
12522641 33 17489308564185045695
12559415 141 8358258180787646848
12559415 43 18410565181076136797
12559415 90 17917710185067868184
12664476 115 18201998833472331992
13530399 1 18041288781055364180
13740195 50 17385725798408873269
13947947 74 18344145895043041472
14202775 3 8214156157577324520
14344974 52 17346312739201907350
15061470 23 18411979152448597460
15065858 18 17846499271140091342
15219723 13 16950554456040880130
15247644 1 10809344438157196321
155225 1 18342457041093531516
15538507 75 18187639182076398938
15706992 2 18271814523237635347
15890870 6 18411136935110160202
16992610 120 18131631192679295879
1754911 235 16845570911838991269
1818759 1 8934999270037389301
19302320 297 17530970211381879988
19315958 150 18260831466796181818
20156587 128 14692302707137261358
2026 5 8790615805166765505
20580484 106 17094958857706238729
21102433 48 9295294928894625076
21585481 151 7997961376609129037
21792961 116 12823296802201383079
232437 2 8430316840313827054
23576562 1 16343118339247199593
24771293 8 18334859403562402495
2851757 41 9943517527623550813
306946 40 17988640805399068084
3986486 107 17346598565033191547
3991529 128 18333736822663063313
42767 2 14333412233448436184
4339292 15 9871751290833610362
4353968 344 12391519672421366571
44280117 145 18270961358529883847
44389302 135 13479130185789667008
4760202 170 16845286190563643464
5028188 123 17489582381814711815
54039377 194 9583518711247644523
5470011 282 14189569750126286499
54728670 133 14563077106527725295
5719381 82 8935000373638327368
57828716 42 18411698830232603111
57828716 8 14273745084544181633
636775 8 10519984872632785759
6673363 416 17132117927526327929
9663363 56 16630524039108208154
9937071 3 12612750199200551608

> <PUBCHEM_SHAPE_MULTIPOLES>
718.04
58.35
2.34
1.33
77.47
0.65
-0.25
-42.01
-6.97
-3.05
-0.26
0.62
-0.34
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
1519.855

> <PUBCHEM_SHAPE_VOLUME>
395.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$