71180267
  -OEChem-04182419433D

 52 56  0     0  0  0  0  0  0999 V2000
   -4.7649    1.1210    1.5954 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6705   -0.0697   -0.7907 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5379   -2.1461    0.9731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785    1.4876   -0.0163 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554    0.1514    0.5141 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6067   -1.1541    0.3259 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904    4.6014   -0.9946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4430   -0.8509    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693    0.4077    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350   -0.9093    0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1830   -0.6055    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3445    0.5058   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794   -1.9731    0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6502   -1.8465    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8260   -2.2341    1.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6072   -0.4639   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407    1.3008    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9006   -2.2889    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809    2.4617    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3528    0.4060    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2341   -1.2006   -1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1135   -3.4697   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7255    0.5391    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6069   -1.0677   -1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5723   -1.2090   -0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1534    2.5899    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3525   -0.1977   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1156   -3.4870   -1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469    3.4861   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8635   -2.3392   -1.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3556    0.0407   -0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9447    3.7228    0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5229    4.6908   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7648    1.4755   -0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992   -2.9546    0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833   -2.7230    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594   -2.9801    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8788   -3.1453    2.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070   -1.4052    2.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6710   -1.8799   -1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5248   -4.3601    0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3061    1.2163    1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0953   -1.6401   -2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4717    1.8277    1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3133   -4.3932   -1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7527    3.4552   -1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6478   -2.3404   -2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2275    0.3871   -1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0226    0.8411   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4191   -0.1361   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    3.8447    1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044    5.5933   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 27  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  3 37  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  2  0  0  0  0
  5 10  2  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 25  2  0  0  0  0
  7 29  1  0  0  0  0
  7 33  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  2  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 26  1  0  0  0  0
 19 29  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 40  1  0  0  0  0
 22 28  1  0  0  0  0
 22 41  1  0  0  0  0
 23 27  2  0  0  0  0
 23 42  1  0  0  0  0
 24 27  1  0  0  0  0
 24 43  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 26 32  2  0  0  0  0
 26 44  1  0  0  0  0
 28 30  2  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
 32 33  1  0  0  0  0
 32 51  1  0  0  0  0
 33 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71180267

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
142
51
170
147
155
125
149
45
141
116
191
123
120
203
101
165
24
139
71
65
63
14
96
130
195
98
58
68
67
53
181
124
126
146
92
43
194
163
129
145
202
192
42
34
83
60
187
204
193
153
157
26
189
199
89
73
136
166
76
138
159
22
164
160
86
131
108
135
127
12
174
99
144
46
74
69
80
177
21
198
103
4
109
190
148
79
118
56
186
102
85
161
122
8
11
52
180
107
81
117
134
72
151
140
78
17
176
36
59
32
201
70
87
62
28
184
3
20
162
84
50
152
47
143
9
7
93
175
132
66
172
82
200
23
188
48
182
197
178
31
41
10
25
5
114
171
158
33
88
19
196
61
133
44
57
106
168
104
27
2
105
173
167
55
110
179
100
95
150
91
75
13
156
121
64
185
40
111
77
112
49
128
6
15
137
16
35
113
183
37
18
38
39
119
169
29
54
115
154
90
30
94
97

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.19
10 0.41
12 -0.15
13 -0.15
14 -0.15
15 0.51
17 0.62
18 0.17
2 -0.19
20 0.19
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.17
26 -0.15
27 0.19
28 -0.15
29 0.16
3 -0.87
30 -0.15
31 0.14
32 -0.15
33 0.16
34 0.15
35 0.15
36 0.15
37 0.4
4 -0.62
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.62
51 0.15
52 0.15
6 -0.62
7 -0.62
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 donor
1 6 acceptor
1 7 acceptor
3 3 5 10 cation
3 4 5 17 cation
6 16 20 21 23 24 27 rings
6 4 5 8 9 10 17 rings
6 6 18 22 25 28 30 rings
6 7 19 26 29 32 33 rings
6 8 9 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
043E1FEB00000001

> <PUBCHEM_MMFF94_ENERGY>
108.9455

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.92

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18264486364196415627
10290309 65 17617110538889755528
10411042 1 18192423074794301178
10554248 39 18269537456342338437
10675989 125 18265899232232591456
10816530 90 18260264179347154480
11297010 23 18267297806094744140
11386260 185 18336254709303303365
11621639 179 18041549240403251773
12107698 1 18343021064899722245
12166972 35 18202281373225970427
12788726 201 17828489064175760266
13533116 47 18272929457412690793
13540713 4 17970359315315804051
13590594 115 18265062331499268777
1361 2 18341895178062930334
13757389 114 17622176663332075280
14068700 675 18130224844049781490
14415361 349 17847061104080575190
14725015 67 18336256878936572640
14849402 71 18336274478810815577
15064981 113 17418085474599412653
15183329 4 18411982438388800583
15198563 99 18121510051049244612
15439362 3 18337672052542147348
15475509 8 18198636436071329250
15484559 13 18341339968136293342
15840311 113 18335417981534651981
15927050 60 18052260884481314622
15968369 26 18117282673837963524
16090146 7 17632309994189998763
16994733 274 14562828663147020222
20642791 35 18408321116344746106
21033648 29 16950546789328739431
21781055 127 16773252717067336803
22311459 1 18337389340747068723
23522609 53 18056222218174267432
23559900 14 18409447028751453146
23569943 247 17910960141056782059
23576562 1 18337113470496756679
24771293 8 18342447158832732960
24771750 20 17972335155117165788
249057 25 17775292651614465305
255183 451 18343022147226030924
3004659 81 18272083899154342595
3103668 31 17901948543353999413
350125 39 18335420111121135337
3633792 109 18410848855344374873
394071 54 18410288138351805512
4017518 198 17983300611195239804
4093350 32 17561365106271781522
4144715 1 18042975457503277163
5081480 168 18334566936772507292
5372103 7 16371873888433993942

> <PUBCHEM_SHAPE_MULTIPOLES>
639.67
18.36
5.09
1.18
29.16
5.47
0.04
-6.68
6.04
-12.08
0.76
-0.08
-0.33
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1435.724

> <PUBCHEM_SHAPE_VOLUME>
338.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$