62505958
  -OEChem-04242416353D

 35 36  0     0  0  0  0  0  0999 V2000
   -0.8926   -1.8294   -0.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0290    2.0622   -0.6564 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919    0.0116    0.1357 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771   -2.0816    0.8876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5824    0.4253   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180    0.8825    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8758   -0.9293   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6036    1.3310    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956    0.1960    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173    0.9144   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2113   -0.4721    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903   -1.3780   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0679   -0.8284    0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0097    1.8512    0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022    1.4252   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4466   -0.6236    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0809    1.6301   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9530    0.6058   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852   -3.1928   -0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843    2.3882    0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948   -0.8909    0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2315   -0.8334    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942   -2.4133   -0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9752    1.4939    0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8206    2.8194    0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0879    1.9997    1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002    2.2715   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1379   -1.4130    0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4769    2.5873   -0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0265    0.7655   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330   -2.8076    1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895   -2.2850    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786   -3.7659   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626   -3.3311   -1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947   -3.5961    0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62505958

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.54
11 -0.15
12 -0.15
13 0.1
14 0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.28
2 -0.57
20 0.15
21 0.37
22 0.15
23 0.15
27 0.15
28 0.15
29 0.15
3 -0.55
30 0.15
31 0.4
32 0.4
4 -0.9
5 0.09
6 -0.14
7 0.08
8 -0.15
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
6 5 6 7 8 11 12 rings
6 9 13 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03B9C3E600000006

> <PUBCHEM_MMFF94_ENERGY>
82.3308

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.524

> <PUBCHEM_SHAPE_FINGERPRINT>
10493431 412 18411702097066730107
10616163 171 18339924938782267414
12107183 9 17761211012196159017
12173636 292 18342451521986976077
12236239 1 18334577944779129857
12251169 10 18411135827246176084
12403814 3 17967246507755614341
12500047 106 18272366503174507097
12553582 1 18335971030770537548
12788726 201 17632022940023955960
13167823 11 18410012156195043602
13544592 145 18058746718668114054
13675066 3 17676212342609315197
13760787 19 18411421726112944220
138480 1 17763183531751534270
14178342 30 18123170562277302688
14790565 3 18411424990151413329
15042514 8 18124038086111952983
15196674 1 18410293614028983738
15375462 189 18260543416287013240
15536298 74 18411138030791050826
17804303 29 18272370918590914881
1813 80 16950569861012111604
19050596 39 18335135401949330088
20510252 161 18131074796713904769
20681677 155 18341895212326917674
21267235 1 18336836367564312690
21421861 104 17968650494126151842
23402539 116 18202558480221213485
23402655 69 18408887373691964940
23463225 33 18336263457586876815
23503953 91 18411691102383190064
23559900 14 17988656155364329708
23728640 28 18271807985997133159
300161 21 18411694378915910880
335352 9 18339080393887969846
34934 24 18334855030526078272
4214541 1 18411419522499510625
474 4 17677616539433412516
5104073 3 18335699468414979016
58051976 100 18335140894748239029
69090 78 18409727361219175659
7064713 232 18342731897515005360
77779 3 18410013251628137856
9709674 26 18411987974570113646

> <PUBCHEM_SHAPE_MULTIPOLES>
369.31
10.15
2.55
0.76
2.34
1.46
-0.02
-3.18
-1.52
-1.08
0.33
0.06
0.08
-1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
792.361

> <PUBCHEM_SHAPE_VOLUME>
203.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$