25185400
  -OEChem-04252410353D

 54 57  0     1  0  0  0  0  0999 V2000
   -3.4571   -0.5650   -1.7148 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5215   -3.7231    0.0388 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8251    0.7188    0.8002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675    2.0075    0.9529 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    0.7682    0.5070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8156   -1.4519    0.4381 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154   -1.3045    0.3007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225    0.3578    0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7680   -0.1222    0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9528    0.6448   -0.4838 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3637    0.6734    0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    0.0372    0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4626    0.6534   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334    1.9732    0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0772    0.1612    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   -1.9564    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2172    1.4598   -1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0995   -0.1458    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1023    1.1940   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119   -3.9750   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6088    1.4674   -1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4909   -0.1383    0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270   -5.4497   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2454    0.6684   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3365    1.4842   -1.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184    1.8627    0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2868    2.4428   -1.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7687    2.8214    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261   -5.6758   -0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0030    3.1114   -0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6619    0.9436    1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2909   -0.6969    1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6262    1.6189   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156    2.8998    0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249    1.7645    0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546   -0.6094   -0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775   -0.3483    1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7338    2.0858   -1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5459   -0.7972    1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8047   -3.6290    0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6912   -3.3867   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1964    2.0948   -1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9876   -0.7630    1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526   -6.0517    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356   -5.8117   -1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3289    0.6734   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7835    0.9718   -2.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6435    1.6468    2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4688    2.6692   -2.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3260    3.3426    1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5342   -5.1172   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6521   -5.3580    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365   -6.7379   -0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7427    3.8581   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 14  2  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 35  1  0  0  0  0
  6  9  2  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  2  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 17 21  1  0  0  0  0
 17 38  1  0  0  0  0
 18 22  2  0  0  0  0
 18 39  1  0  0  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
 20 23  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 24  2  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 29  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 30  2  0  0  0  0
 27 49  1  0  0  0  0
 28 30  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25185400

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
201
47
195
99
82
197
135
186
144
155
21
163
221
54
84
103
141
118
220
203
102
129
184
143
61
181
142
166
149
193
58
205
83
219
157
138
140
113
173
46
134
209
146
124
31
91
151
76
42
86
213
188
115
34
139
189
120
94
79
212
6
110
23
162
200
3
39
137
194
114
45
170
178
119
148
154
171
218
175
187
214
55
130
112
105
176
132
216
75
131
207
153
174
106
62
52
100
172
159
43
208
177
198
77
183
111
85
116
133
185
36
71
117
127
215
123
92
202
223
180
104
150
125
78
60
90
38
51
56
96
57
136
44
17
93
88
169
182
53
152
73
164
211
26
24
126
49
64
145
50
11
98
192
97
27
190
199
121
107
165
22
72
66
25
67
87
109
156
128
28
41
95
89
4
80
191
147
81
217
101
13
206
167
68
29
35
40
12
161
14
8
10
20
179
204
63
5
32
7
37
160
70
158
30
122
16
15
33
9
18
210
69
196
222
19
48
168
2
65
74
108
59

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.29
10 0.43
12 0.41
13 -0.14
14 0.14
15 0.51
16 0.72
17 -0.15
18 -0.15
19 -0.14
2 -0.33
20 0.23
21 -0.15
22 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
3 0.31
30 -0.15
34 0.15
35 0.4
38 0.15
39 0.15
4 -0.71
42 0.15
43 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.87
50 0.15
54 0.15
6 -0.57
7 -0.62
8 0.26
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
5

> <PUBCHEM_CONFORMER_ID>
01804C7800000001

> <PUBCHEM_MMFF94_ENERGY>
64.8867

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.026

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17530963618032502217
10050765 1 18123751955037038513
10299344 5 14333136286058296917
10369192 42 18187361064898742693
10673678 19 18260834816669608756
11135609 187 18410854390755548160
11135926 11 18340753893213520407
11719270 70 18410287004200974674
12539765 74 17676209065206169522
12977781 61 17896063007987254451
13383668 362 10738156609461376852
13540713 4 18114482088399207555
13540713 5 17842850927411279673
13911987 19 18411144666120410601
13968360 50 18410009927592651578
14040221 97 18115884038553792735
14114211 68 18411707586356759094
14117953 113 18334862732157249988
15183329 4 16630531743119351581
15347591 1 18268150852026356873
15927050 60 18342735268975772759
16994733 274 17749383750770049953
19304144 158 18114170931045640013
19315958 150 18335424535622765291
19319366 153 18342451530466375062
20505436 4 17895470458220787808
20554085 129 18201142339625557024
20771845 171 18334577914877979942
21521721 280 18342458179186389217
22311459 1 18413669127833165689
23522609 53 17702681947250942057
249999 5 18410008793684765050
3103668 31 17979356691806765439
4073 2 18260551113638833523
45266715 3 18341909467819544942
45377200 153 15984248773696945847
46194498 28 18116427051253150287
5265222 85 18193561300718887972
5758199 1 18341899610484517209
6058803 2 17770512927869923625
6669772 16 18412548712647123646
6898599 12 17903645421425660492

> <PUBCHEM_SHAPE_MULTIPOLES>
598.2
21.65
5.63
1.24
20.79
12.67
-0.4
-20.22
-5.48
-14.21
-1.14
-0.07
-0.64
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
1259.327

> <PUBCHEM_SHAPE_VOLUME>
338.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$