If your just playing around with the map to maximize the science from an SSC, In addition to the specials, it should have 21 river squares and there must be a nearby, rapidly growing, high trade AI city that you can develop a road and eventually rail connection to (or a station city to do the same. The key to pushing your SSC is to get three outstanding trade routes - you will get more than half your trade from the routes. You want to maximize internal trade (hence the rivers) and the trade of the AI city to maximize the value of the routes. The most I've seen is +45/trade route, but there was room for improvement. (only 1 trade special (silk), size was only about 29, "only" 12 rivers, trading partner was only size 12 and had I think it only had 1 trade special as well.)
As for the specials, you ideally would want enough food to put you up to 16 einsteins, but after that, extra people are wasted. I assume you will make the non-special sqares into grassland and eventually turn it into farmland. The most trade you can get is with 4 gold mountains as gold is the only special with 6 arrows, but these have no food (and can't be irrigated) so you can only max your city out at 34 citizens, leaving you two einsteins short of optimal. You could make two of the specials into wine and irrigate them giving you enough food for 36 citizens. But this will decrease your trade. With superhighways your gold will produce 13 arrows (6+river+road+colossus=9 *1.5 =13 when rounded down) The most your wine will produce is 4+river+road+colossus =7 *1.5 = 10 when rounded down). At 100% science, one einstein equals the same as 3 arrows so this seems to be a wash, but the base trade also factors into the calculation of the trade routes, so the 4 gold mountains should actually produce more science than 2 gold, 2 wine and the extra two einsteins.
So your optimal science set up would be: all 21 squares rivered and roaded, 4 gold, 17 grassland/farmland with trade routes on a road/rail connection to a similar AI city (4 gold, all squares river and road, at least 20 citizens to utilize all 20 trade squares). This assumes all necessary improvements and wonders in the SSC (including colossus before flight and research lab) and the trading partner (e.g., superhighways)
I don't think those conditions will ever occur in a random map, but I think that's the theoretical maximum.
Now that I think about it, has anyone ever gotten a 5 special city by sizing the map such that the special pattern overlaps at the meridian? The way the pattern works, I don't know if that's possible or not. I don't think it is but maybe it's something else to play with...